/9f-pcpr3/9f-pcpr3-05-c2 9f-pcpr3-05-c2-orcasp

Title:	/9f-pcpr3/9f-pcpr3-05-c2 9f-pcpr3-05-c2-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/409
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C19H26BO4PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

52
/9f-pcpr3/9f-pcpr3-05-c2 9f-pcpr3-05-c2-orcasp
Pd	0.879040	0.708520	-0.205840
O	0.902770	2.830560	-0.485470
H	0.296890	3.243130	0.160390
B	2.341530	3.006220	0.054100
O	2.169950	3.510810	1.385070
O	3.196100	3.707100	-0.857750
O	2.885090	1.558100	0.050560
H	3.431530	1.506120	-0.757740
C	-1.067750	0.424370	-0.403880
C	-1.909980	0.457890	0.704020
C	-1.636280	0.264950	-1.704860
C	-3.008690	0.134890	-1.869230
C	-3.890860	0.155930	-0.749160
C	-3.325480	0.328900	0.567460
C	-4.202490	0.344470	1.693000
C	-5.572480	0.196860	1.531350
C	-6.128770	0.029730	0.233740
C	-5.302850	0.010660	-0.880950
H	-0.981520	0.249310	-2.590010
H	-3.435830	0.014750	-2.878050
H	-1.496940	0.564850	1.720160
H	-7.217270	-0.083420	0.116880
H	-5.728550	-0.117580	-1.888890
H	-3.769640	0.477020	2.697310
H	-6.235090	0.211270	2.410320
H	2.810320	4.573240	-1.069730
H	3.032350	3.799080	1.728100
P	1.093430	-1.497100	0.134990
C	-0.424170	-2.511640	0.211900
H	-1.049690	-2.347880	-0.681040
C	-0.468810	-3.890660	0.839450
H	-1.080110	-4.651320	0.329330
H	0.440790	-4.293790	1.313000
C	-1.162800	-2.732120	1.510720
H	-2.260810	-2.666730	1.478480
H	-0.709580	-2.330570	2.430280
C	1.986560	-1.856010	1.684600
C	1.802880	-0.948280	2.889670
H	1.147080	-0.070550	2.763270
H	1.751380	-1.429050	3.878920
C	3.104560	-0.934100	2.141410
H	3.321190	-0.043610	1.527250
H	3.979170	-1.421260	2.599360
H	2.124210	-2.933030	1.883890
C	2.067610	-2.332290	-1.165270
C	1.977030	-1.835130	-2.596030
H	1.342000	-0.953390	-2.782760
H	1.968210	-2.591200	-3.395950
H	2.152800	-3.422310	-1.013040
C	3.240370	-1.623200	-1.808950
H	3.463250	-0.602570	-1.462490
H	4.127100	-2.229480	-2.048650

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	O2	2.140516
Pd1	O7	2.193573
Pd1	P28	2.242072
Pd1	C9	1.977360
O2	B4	1.546616
O2	H3	0.976954
B4	O5	1.433713
B4	O6	1.432827
B4	O7	1.546778
O5	H27	0.971855
O6	H26	0.971576
O7	H8	0.977061
C9	C10	1.392091
C9	C11	1.428702
C10	H21	1.102081
C10	C14	1.427910
C11	C12	1.388324
C11	H19	1.101111
C12	C13	1.425911
C12	H20	1.102089
C13	C14	1.443281
C13	C18	1.425548
C14	C15	1.426965
C15	H24	1.101620
C15	C16	1.387369
C16	H25	1.100840
C16	C17	1.421683
C17	H22	1.100587
C17	C18	1.387459
C18	H23	1.101639
P28	C37	1.824223
P28	C45	1.826813
P28	C29	1.827106
C29	H30	1.102467
C29	C31	1.515753
C29	C34	1.510337
C31	H33	1.101878
C31	C34	1.508125
C31	H32	1.101142
C34	H36	1.101018
C34	H35	1.100428
C37	C38	1.519837
C37	H44	1.103919
C37	C41	1.519381
C38	H39	1.102933
C38	C41	1.501488
C38	H40	1.101094
C41	H42	1.103220
C41	H43	1.100902
C45	H49	1.103891
C45	C50	1.514100
C45	C46	1.517382
C46	H47	1.102541
C46	H48	1.100723
C46	C50	1.503475
C50	H52	1.100601
C50	H51	1.100634

Solvation input


CPCM Dielectric	-0.01579346Eh
Parameters:
Epsilon	2.2099
Refrac	1.4224
Epsilon function type	CPCM
Radii (Å):
Pd	2.0200
O	2.2940
H	1.2000
B	1.9200
C	1.8500
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1530.99307703	Eh
Nuclear Repulsion	2878.62646691	Eh
Electronic Energy	-4409.61954394	Eh
One Electron Energy	-7878.02395825	Eh
Two Electron Energy	3468.40441430	Eh
Potential Energy	-2977.84450600	Eh
Kinetic Energy	1446.85142897	Eh
Virial Ratio	2.05815500
MP2 Energy	-1533.26219173	Eh
Dispersion correction	-0.045908461	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.42760	58.49433	0.06674
y	-61.15409	58.33100	-2.82309
z	21.90434	-21.79964	0.10470
μ [Debye]			7.18266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1530.99307703	Eh
CPCM Dielectric	-0.01579346	Eh
Nuclear Repulsion	2878.62646691	Eh
MP2 Energy	-1533.26219173	Eh
Dispersion correction	-0.045908461	Eh

Report data

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