/3h-ptbu3/3h-ptbu3-6cn11-c4/3h-ptbu3-6cn11-c4-orcasp 3h_ptbu3_6cn11

JOB |

Atomic coordinates [Å]

64
/3h-ptbu3/3h-ptbu3-6cn11-c4/3h-ptbu3-6cn11-c4-orcasp 3h_ptbu3_6cn11_c4
Pd	0.142930	1.071060	-1.017670
O	1.442460	1.130290	-2.503850
H	1.127780	2.022480	-2.796820
O	-0.593450	2.660480	-2.081140
H	-0.972350	2.246010	-2.883030
H	-0.775950	3.157100	0.131560
C	-1.299290	2.359870	0.679370
C	-2.196540	1.536950	-0.022040
C	-1.253800	2.308570	2.109160
C	-2.119920	1.492150	2.809220
C	-3.046180	0.637230	2.124340
C	-3.067300	0.641140	0.684080
C	-3.970900	-0.220740	0.003700
C	-4.812820	-1.071390	0.702020
C	-4.789050	-1.083030	2.130710
C	-3.918280	-0.232740	2.824530
H	-0.555090	2.964820	2.649210
H	-2.109860	1.479810	3.910190
H	-2.341280	1.722510	-1.096010
H	-3.903270	-0.246330	3.924310
H	-3.985020	-0.207760	-1.096750
H	-5.504030	-1.741410	0.171840
P	1.420290	-0.730180	-0.173580
C	1.055520	-2.299780	-1.244100
C	0.993900	-1.887500	-2.728980
H	0.207390	-1.129190	-2.902690
H	0.753310	-2.793550	-3.325300
H	1.936530	-1.463070	-3.108910
C	-0.344310	-2.836000	-0.884500
H	-0.642360	-3.574200	-1.658550
H	-1.107450	-2.031700	-0.878100
H	-0.368250	-3.359710	0.088640
C	2.085970	-3.429780	-1.065250
H	2.173560	-3.773150	-0.018820
H	1.761870	-4.301730	-1.672960
H	3.092650	-3.144580	-1.420870
C	3.314480	-0.284450	-0.317530
C	3.834000	-0.471720	-1.758820
H	3.214620	0.101030	-2.472250
H	3.891600	-1.532470	-2.064940
H	4.869760	-0.071050	-1.791600
C	3.447160	1.221190	0.002410
H	4.523350	1.494900	-0.035040
H	3.067260	1.496570	1.002350
H	2.907160	1.810610	-0.763140
C	4.220250	-1.107440	0.616330
H	4.036490	-0.919730	1.689890
H	5.272420	-0.813270	0.415450
H	4.146470	-2.195970	0.431350
C	1.060360	-1.160390	1.683030
C	-0.466270	-1.232070	1.852520
H	-0.964080	-0.438570	1.273330
H	-0.894010	-2.199320	1.541540
H	-0.722900	-1.086960	2.921520
C	1.547520	0.034810	2.527110
H	1.135490	0.989410	2.145390
H	2.648110	0.119020	2.570650
H	1.182500	-0.094970	3.567860
C	1.660950	-2.468330	2.226400
H	1.398360	-2.547290	3.303460
H	1.229740	-3.357650	1.729110
H	2.759900	-2.523260	2.149540
C	-5.656650	-1.968440	2.851400
N	-6.366330	-2.698120	3.437160

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	O4	2.049263
Pd1	P23	2.364022
Pd1	O2	1.975099
O2	H3	0.990383
O4	H5	0.978968
H6	C7	1.099798
C7	C9	1.431433
C7	C8	1.405073
C8	H19	1.099452
C8	C12	1.435028
C9	H17	1.100233
C9	C10	1.380865
C10	H18	1.101085
C10	C11	1.434540
C11	C16	1.416924
C11	C12	1.440420
C12	C13	1.422057
C13	H21	1.100617
C13	C14	1.385672
C14	H22	1.098994
C14	C15	1.428935
C15	C16	1.400935
C15	C63	1.433902
C16	H20	1.099966
P23	C37	1.951244
P23	C24	1.934610
P23	C50	1.939492
C24	C25	1.542284
C24	C33	1.539712
C24	C29	1.541547
C25	H28	1.101380
C25	H27	1.111039
C25	H26	1.106258
C29	H32	1.105372
C29	H31	1.108748
C29	H30	1.110372
C33	H36	1.105083
C33	H34	1.104803
C33	H35	1.111148
C37	C38	1.543466
C37	C42	1.544965
C37	C46	1.539424
C38	H39	1.104833
C38	H41	1.111040
C38	H40	1.105540
C42	H43	1.111083
C42	H44	1.104553
C42	H45	1.106835
C46	H48	1.110833
C46	H49	1.106598
C46	H47	1.105230
C50	C59	1.538397
C50	C55	1.542173
C50	C51	1.537681
C51	H52	1.101326
C51	H54	1.108908
C51	H53	1.102380
C55	H57	1.104665
C55	H56	1.107583
C55	H58	1.110515
C59	H62	1.103003
C59	H60	1.111416
C59	H61	1.106404
C63	N64	1.174391

Solvation input


CPCM Dielectric	-0.01776216Eh
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
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1568.40125863	Eh
Nuclear Repulsion	3389.80983095	Eh
Electronic Energy	-4958.21108957	Eh
One Electron Energy	-8940.10663059	Eh
Two Electron Energy	3981.89554101	Eh
Potential Energy	-3052.25138231	Eh
Kinetic Energy	1483.85012368	Eh
Virial Ratio	2.05698091
MP2 Energy	-1570.8702689	Eh
Dispersion correction	-0.059102368	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.66517	-8.43141	1.23376
y	-98.19322	97.40769	-0.78553
z	78.44029	-77.13271	1.30757
μ [Debye]			4.98670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1568.40125863	Eh
CPCM Dielectric	-0.01776216	Eh
Nuclear Repulsion	3389.80983095	Eh
MP2 Energy	-1570.8702689	Eh
Dispersion correction	-0.059102368	Eh

Report data

This HTML file

Title:	/3h-ptbu3/3h-ptbu3-6cn11-c4/3h-ptbu3-6cn11-c4-orcasp 3h_ptbu3_6cn11_c4
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5656
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C23H36NO2PPd
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