/9f-pcpr3/9f-pcpr3-19-t3 9f-pcpr3-19-t3-orcasp

Title:	/9f-pcpr3/9f-pcpr3-19-t3 9f-pcpr3-19-t3-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/381
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C19H25O2PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
/9f-pcpr3/9f-pcpr3-19-t3 9f-pcpr3-19-t3-orcasp
Pd	0.368350	0.176740	-0.045590
O	0.645710	1.439580	-1.552830
H	-0.249320	1.729160	-1.817750
O	-0.086540	-1.207440	1.588840
H	0.252620	-2.078110	1.299840
H	-1.062080	-1.249650	1.436410
C	-1.617420	0.158290	-0.404410
C	-2.540940	0.288650	0.638570
C	-2.120130	-0.087880	-1.722550
C	-3.479970	-0.222700	-1.962170
C	-4.431880	-0.111150	-0.905270
C	-3.950590	0.158660	0.427510
C	-4.898430	0.292860	1.484240
C	-6.258460	0.157450	1.244060
C	-6.731640	-0.115030	-0.068100
C	-5.834790	-0.244940	-1.118980
H	-1.407520	-0.172260	-2.558680
H	-3.847280	-0.421760	-2.982470
H	-2.207440	0.540980	1.662280
H	-7.812410	-0.219860	-0.247870
H	-6.195900	-0.451520	-2.139020
H	-4.530170	0.507160	2.500370
H	-6.976940	0.262490	2.071490
P	2.709580	0.107400	0.338830
C	3.178220	-1.003540	1.726310
H	2.727050	-0.655870	2.671490
C	3.249780	-2.505970	1.531260
H	2.829910	-3.151730	2.319230
H	3.136700	-2.897410	0.507230
C	4.504120	-1.722920	1.835790
H	4.951720	-1.816800	2.837590
H	5.238420	-1.600610	1.024310
C	3.467050	1.702200	0.791560
C	2.628290	2.693730	1.580040
H	1.602500	2.388760	1.849050
H	3.147790	3.292300	2.344570
C	2.912840	2.950420	0.126950
H	2.083460	2.792520	-0.587760
H	3.639350	3.734860	-0.136140
H	4.548960	1.663770	1.008970
C	3.693220	-0.471070	-1.084940
C	3.094650	-1.493270	-2.039430
H	2.076280	-1.855400	-1.818230
H	3.775810	-2.251690	-2.456400
H	4.784230	-0.514660	-0.920660
C	3.226360	-0.061980	-2.472890
H	2.299710	0.539460	-2.522590
H	4.014320	0.196200	-3.197190

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	1.985816
Pd1	C7	2.018013
Pd1	O4	2.189575
Pd1	P24	2.373593
O2	H3	0.977301
O4	H6	0.988279
O4	H5	0.978068
C7	C8	1.399175
C7	C9	1.432065
C8	H19	1.105837
C8	C12	1.431278
C9	C10	1.387357
C9	H17	1.101838
C10	C11	1.426749
C10	H18	1.102521
C11	C16	1.425387
C11	C12	1.442477
C12	C13	1.425864
C13	C14	1.387697
C13	H22	1.101844
C14	H23	1.100858
C14	C15	1.421235
C15	H20	1.100623
C15	C16	1.387647
C16	H21	1.101616
P24	C41	1.824636
P24	C33	1.822666
P24	C25	1.838182
C25	C27	1.516727
C25	C30	1.512450
C25	H26	1.103537
C27	C30	1.509727
C27	H28	1.101904
C27	H29	1.102112
C30	H31	1.101255
C30	H32	1.101207
C33	C37	1.518851
C33	H40	1.104207
C33	C34	1.519326
C34	C37	1.502774
C34	H36	1.101214
C34	H35	1.103457
C37	H38	1.106171
C37	H39	1.101081
C41	C46	1.520434
C41	C42	1.521259
C41	H45	1.104170
C42	H43	1.103243
C42	H44	1.101383
C42	C46	1.501275
C46	H48	1.100976
C46	H47	1.105839

Solvation input


CPCM Dielectric	-0.01432731Eh
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	-1355.28988088	Eh
Nuclear Repulsion	2298.99674546	Eh
Electronic Energy	-3654.28662634	Eh
One Electron Energy	-6479.26030310	Eh
Two Electron Energy	2824.97367676	Eh
Potential Energy	-2626.91876039	Eh
Kinetic Energy	1271.62887952	Eh
Virial Ratio	2.06579042
MP2 Energy	-1357.30184467	Eh
Dispersion correction	-0.040129788	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.48175	11.94571	1.46396
y	-10.46413	8.73071	-1.73342
z	5.12214	-3.76600	1.35615
μ [Debye]			6.71875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1355.28988088	Eh
CPCM Dielectric	-0.01432731	Eh
Nuclear Repulsion	2298.99674546	Eh
MP2 Energy	-1357.30184467	Eh
Dispersion correction	-0.040129788	Eh

Report data

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