/9g-pet3/9g-pet3-44-ts-t3-p1 9g-pet3-44-ts-t3-p1-orcasp

JOB |

Atomic coordinates [Å]

67
/9g-pet3/9g-pet3-44-ts-t3-p1 9g-pet3-44-ts-t3-p1-orcasp
Pd	-0.537260	-0.300680	0.494460
O	-0.492270	-0.685430	2.476260
H	0.373050	-1.122280	2.606080
O	-0.962700	-0.524120	-2.007740
H	-0.662340	0.405820	-1.812380
C	1.474090	-0.509580	0.447420
C	2.305050	0.009310	1.441860
C	2.097570	-1.172070	-0.657320
C	3.477750	-1.256370	-0.778240
C	4.335380	-0.686300	0.208360
C	3.729780	-0.048280	1.352770
C	4.580480	0.517540	2.348860
C	5.961130	0.460730	2.224940
C	6.555680	-0.167500	1.096540
C	5.756810	-0.729550	0.110950
H	1.476250	-1.643210	-1.438540
H	3.931490	-1.770830	-1.641250
H	1.861250	0.495950	2.327480
H	7.652100	-0.207960	1.008750
H	6.211940	-1.220300	-0.764230
H	4.116820	1.002740	3.222560
H	6.602660	0.901950	3.003250
P	-2.882310	-0.451590	0.684260
C	-3.325650	-2.253050	0.573620
C	-2.731140	-3.085200	1.713110
H	-2.806070	-4.169290	1.493520
H	-1.668690	-2.815090	1.880470
H	-3.261720	-2.899180	2.668860
C	-3.999910	0.301800	-0.594220
C	-3.995340	1.829560	-0.568150
H	-4.556800	2.250760	-1.426510
H	-4.455430	2.227930	0.358950
H	-2.959210	2.219490	-0.617600
C	-3.549320	0.108950	2.316510
C	-5.005650	-0.233210	2.624930
H	-5.296600	0.145960	3.626140
H	-5.705310	0.214500	1.888980
H	-5.181080	-1.328010	2.626780
P	0.169590	2.202450	-0.746720
C	1.920530	2.333230	-1.382440
C	2.125430	1.833200	-2.812040
H	1.738460	0.801110	-2.935580
H	3.204230	1.808030	-3.067040
H	1.621950	2.477040	-3.561040
C	-0.708770	3.574760	-1.689140
C	-1.315950	3.138230	-3.023970
H	-1.867270	3.972100	-3.505160
H	-2.028170	2.298460	-2.890040
H	-0.542250	2.796620	-3.739780
C	0.386520	3.032270	0.910300
C	-0.817440	2.937630	1.846050
H	-0.994500	1.879870	2.129810
H	-1.743440	3.337690	1.382440
H	-0.635590	3.518560	2.773280
H	0.002820	4.419150	-1.823110
H	-1.506510	3.944450	-1.009580
H	1.266320	2.536990	1.369310
H	0.674230	4.087910	0.709880
H	2.529830	1.731100	-0.677630
H	2.249300	3.390190	-1.275540
H	-4.430760	-2.361120	0.514440
H	-2.918610	-2.578280	-0.407340
H	-3.373710	1.204720	2.351790
H	-2.838650	-0.324300	3.051970
H	-3.618300	-0.078430	-1.565160
H	-5.027780	-0.101080	-0.466030
H	-0.141280	-0.959540	-2.308650

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Pd1	C6	2.022716
Pd1	O2	2.019304
Pd1	P23	2.357553
O2	H3	0.977993
O4	H5	0.996579
O4	H67	0.977174
C6	C7	1.395941
C6	C8	1.431108
C7	C11	1.428674
C7	H18	1.103676
C8	C9	1.388029
C8	H16	1.103774
C9	H17	1.102422
C9	C10	1.426145
C10	C15	1.425420
C10	C11	1.443432
C11	C12	1.426898
C12	C13	1.387364
C12	H21	1.101704
C13	H22	1.100910
C13	C14	1.421777
C14	H19	1.100673
C14	C15	1.387617
C15	H20	1.101780
P23	C24	1.858507
P23	C34	1.850229
P23	C29	1.857724
C24	C25	1.531128
C24	H62	1.110738
C24	H61	1.111958
C25	H27	1.108949
C25	H28	1.108863
C25	H26	1.108641
C29	C30	1.527989
C29	H66	1.111423
C29	H65	1.110372
C30	H32	1.109007
C30	H33	1.108177
C30	H31	1.108796
C34	H64	1.110702
C34	C35	1.527447
C34	H63	1.110313
C35	H37	1.109771
C35	H36	1.109434
C35	H38	1.108768
P39	C40	1.867360
P39	C50	1.865844
P39	C45	1.882261
C40	H59	1.109308
C40	C41	1.528323
C40	H60	1.112062
C41	H43	1.108814
C41	H44	1.108613
C41	H42	1.109152
C45	H56	1.111243
C45	C46	1.530032
C45	H55	1.112341
C46	H49	1.108013
C46	H48	1.109238
C46	H47	1.109431
C50	H58	1.112349
C50	H57	1.109072
C50	C51	1.527778
C51	H53	1.110161
C51	H54	1.109191
C51	H52	1.109381

Solvation input


CPCM Dielectric	-0.01359540Eh
Parameters:
Epsilon	2.2099
Refrac	1.4224
Epsilon function type	CPCM
Radii (Å):
Pd	2.0200
O	2.2940
H	1.2000
C	1.8500
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1819.29437793	Eh
Nuclear Repulsion	3440.68144585	Eh
Electronic Energy	-5259.97582378	Eh
One Electron Energy	-9395.98063960	Eh
Two Electron Energy	4136.00481582	Eh
Potential Energy	-3554.08242332	Eh
Kinetic Energy	1734.78804539	Eh
Virial Ratio	2.04871277
MP2 Energy	-1821.69658805	Eh
Dispersion correction	-0.058827974	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.45492	-20.65034	-1.19542
y	56.28351	-54.91357	1.36994
z	-19.56712	17.91355	-1.65358
μ [Debye]			6.24688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.29437793	Eh
CPCM Dielectric	-0.0135954	Eh
Nuclear Repulsion	3440.68144585	Eh
MP2 Energy	-1821.69658805	Eh
Dispersion correction	-0.058827974	Eh

JOB |

Atomic coordinates [Å]

67
/9g-pet3/9g-pet3-44-ts-t3-p1 9g-pet3-44-ts-t3-p1-orcasp
Pd	-0.537260	-0.300680	0.494460
O	-0.492270	-0.685430	2.476260
H	0.373050	-1.122280	2.606080
O	-0.962700	-0.524120	-2.007740
H	-0.662340	0.405820	-1.812380
C	1.474090	-0.509580	0.447420
C	2.305050	0.009310	1.441860
C	2.097570	-1.172070	-0.657320
C	3.477750	-1.256370	-0.778240
C	4.335380	-0.686300	0.208360
C	3.729780	-0.048280	1.352770
C	4.580480	0.517540	2.348860
C	5.961130	0.460730	2.224940
C	6.555680	-0.167500	1.096540
C	5.756810	-0.729550	0.110950
H	1.476250	-1.643210	-1.438540
H	3.931490	-1.770830	-1.641250
H	1.861250	0.495950	2.327480
H	7.652100	-0.207960	1.008750
H	6.211940	-1.220300	-0.764230
H	4.116820	1.002740	3.222560
H	6.602660	0.901950	3.003250
P	-2.882310	-0.451590	0.684260
C	-3.325650	-2.253050	0.573620
C	-2.731140	-3.085200	1.713110
H	-2.806070	-4.169290	1.493520
H	-1.668690	-2.815090	1.880470
H	-3.261720	-2.899180	2.668860
C	-3.999910	0.301800	-0.594220
C	-3.995340	1.829560	-0.568150
H	-4.556800	2.250760	-1.426510
H	-4.455430	2.227930	0.358950
H	-2.959210	2.219490	-0.617600
C	-3.549320	0.108950	2.316510
C	-5.005650	-0.233210	2.624930
H	-5.296600	0.145960	3.626140
H	-5.705310	0.214500	1.888980
H	-5.181080	-1.328010	2.626780
P	0.169590	2.202450	-0.746720
C	1.920530	2.333230	-1.382440
C	2.125430	1.833200	-2.812040
H	1.738460	0.801110	-2.935580
H	3.204230	1.808030	-3.067040
H	1.621950	2.477040	-3.561040
C	-0.708770	3.574760	-1.689140
C	-1.315950	3.138230	-3.023970
H	-1.867270	3.972100	-3.505160
H	-2.028170	2.298460	-2.890040
H	-0.542250	2.796620	-3.739780
C	0.386520	3.032270	0.910300
C	-0.817440	2.937630	1.846050
H	-0.994500	1.879870	2.129810
H	-1.743440	3.337690	1.382440
H	-0.635590	3.518560	2.773280
H	0.002820	4.419150	-1.823110
H	-1.506510	3.944450	-1.009580
H	1.266320	2.536990	1.369310
H	0.674230	4.087910	0.709880
H	2.529830	1.731100	-0.677630
H	2.249300	3.390190	-1.275540
H	-4.430760	-2.361120	0.514440
H	-2.918610	-2.578280	-0.407340
H	-3.373710	1.204720	2.351790
H	-2.838650	-0.324300	3.051970
H	-3.618300	-0.078430	-1.565160
H	-5.027780	-0.101080	-0.466030
H	-0.141280	-0.959540	-2.308650

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Pd1	C6	2.022716
Pd1	O2	2.019304
Pd1	P23	2.357553
O2	H3	0.977993
O4	H5	0.996579
O4	H67	0.977174
C6	C7	1.395941
C6	C8	1.431108
C7	C11	1.428674
C7	H18	1.103676
C8	C9	1.388029
C8	H16	1.103774
C9	H17	1.102422
C9	C10	1.426145
C10	C15	1.425420
C10	C11	1.443432
C11	C12	1.426898
C12	C13	1.387364
C12	H21	1.101704
C13	H22	1.100910
C13	C14	1.421777
C14	H19	1.100673
C14	C15	1.387617
C15	H20	1.101780
P23	C24	1.858507
P23	C34	1.850229
P23	C29	1.857724
C24	C25	1.531128
C24	H62	1.110738
C24	H61	1.111958
C25	H27	1.108949
C25	H28	1.108863
C25	H26	1.108641
C29	C30	1.527989
C29	H66	1.111423
C29	H65	1.110372
C30	H32	1.109007
C30	H33	1.108177
C30	H31	1.108796
C34	H64	1.110702
C34	C35	1.527447
C34	H63	1.110313
C35	H37	1.109771
C35	H36	1.109434
C35	H38	1.108768
P39	C40	1.867360
P39	C50	1.865844
P39	C45	1.882261
C40	H59	1.109308
C40	C41	1.528323
C40	H60	1.112062
C41	H43	1.108814
C41	H44	1.108613
C41	H42	1.109152
C45	H56	1.111243
C45	C46	1.530032
C45	H55	1.112341
C46	H49	1.108013
C46	H48	1.109238
C46	H47	1.109431
C50	H58	1.112349
C50	H57	1.109072
C50	C51	1.527778
C51	H53	1.110161
C51	H54	1.109191
C51	H52	1.109381

Solvation input


CPCM Dielectric	-0.01359542Eh
Parameters:
Epsilon	2.2099
Refrac	1.4224
Epsilon function type	CPCM
Radii (Å):
Pd	2.0200
O	2.2940
H	1.2000
C	1.8500
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1819.29439168	Eh
Nuclear Repulsion	3440.68144585	Eh
Electronic Energy	-5259.97583753	Eh
One Electron Energy	-9395.98160220	Eh
Two Electron Energy	4136.00576466	Eh
Potential Energy	-3554.08287563	Eh
Kinetic Energy	1734.78848394	Eh
Virial Ratio	2.04871251
MP2 Energy	-1821.69659983	Eh
Dispersion correction	-0.058827974	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.45492	-20.65028	-1.19537
y	56.28351	-54.91354	1.36997
z	-19.56712	17.91359	-1.65353
μ [Debye]			6.24676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.29439168	Eh
CPCM Dielectric	-0.01359542	Eh
Nuclear Repulsion	3440.68144585	Eh
MP2 Energy	-1821.69659983	Eh
Dispersion correction	-0.058827974	Eh

Report data

This HTML file

Title:	/9g-pet3/9g-pet3-44-ts-t3-p1 9g-pet3-44-ts-t3-p1-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/306
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C22H40O2P2Pd
Calculation type:	Single point
Method:

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results