/9h-pme3/9h-pme3-21-t4 9h-pme3-21-t4-orcasp

Title:	/9h-pme3/9h-pme3-21-t4 9h-pme3-21-t4-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/258
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C13H19O2PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

36
/9h-pme3/9h-pme3-21-t4 9h-pme3-21-t4-orcasp
Pd	0.765220	0.326630	0.357750
O	0.100400	-0.988460	-1.049660
H	-0.706910	-1.376910	-0.659080
O	1.541210	1.661570	1.637010
H	-0.788100	2.790560	-2.101570
H	2.044330	1.171130	2.313810
C	-1.230420	2.091840	-1.376560
C	-2.189100	1.183040	-1.774990
C	-0.784190	2.121340	-0.017370
C	-1.339700	1.235410	0.924920
C	-2.356530	0.296880	0.531890
C	-2.775210	0.263570	-0.845500
C	-3.767260	-0.679430	-1.235690
C	-4.325390	-1.552420	-0.309740
C	-3.913980	-1.514370	1.047440
C	-2.946930	-0.604330	1.458830
H	-0.080730	2.893420	0.325870
H	-1.087250	1.348320	1.989800
H	-2.519690	1.145740	-2.824540
H	-4.362550	-2.208470	1.774240
H	-2.616430	-0.571660	2.508690
H	-4.083440	-0.708440	-2.290100
H	-5.089800	-2.277390	-0.628140
P	2.543030	-1.002460	0.149590
C	4.021110	-0.575990	1.156310
H	3.792410	-0.734320	2.228720
H	4.256900	0.494950	1.005130
H	4.894190	-1.200490	0.877730
C	2.202900	-2.767500	0.506160
H	1.326610	-3.023500	-0.119420
H	3.071330	-3.410460	0.256630
H	1.938280	-2.888270	1.574210
C	3.108600	-0.979820	-1.590990
H	3.914820	-1.719740	-1.770510
H	2.209530	-1.214160	-2.194200
H	3.462640	0.037800	-1.844090

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	2.037707
Pd1	O4	2.005176
Pd1	P24	2.229444
Pd1	C10	2.361832
O2	H3	0.977341
O4	H6	0.975561
H5	C7	1.099771
C7	C9	1.430870
C7	C8	1.379758
C8	C12	1.432795
C8	H19	1.101016
C9	H17	1.099444
C9	C10	1.407613
C10	H18	1.100204
C10	C11	1.438490
C11	C12	1.440002
C11	C16	1.421256
C12	C13	1.423257
C13	C14	1.389606
C13	H22	1.101177
C14	C15	1.418677
C14	H23	1.100583
C15	C16	1.390180
C15	H20	1.100558
C16	H21	1.101137
P24	C29	1.832538
P24	C25	1.838500
P24	C33	1.830301
C25	H26	1.107897
C25	H27	1.106962
C25	H28	1.108998
C29	H31	1.108979
C29	H32	1.106951
C29	H30	1.106693
C33	H36	1.106777
C33	H34	1.108918
C33	H35	1.107747

Solvation input


CPCM Dielectric	-0.01311826Eh
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	-1123.88127461	Eh
Nuclear Repulsion	1574.24688405	Eh
Electronic Energy	-2698.12815866	Eh
One Electron Energy	-4722.90960893	Eh
Two Electron Energy	2024.78145027	Eh
Potential Energy	-2165.14278896	Eh
Kinetic Energy	1041.26151435	Eh
Virial Ratio	2.07934583
MP2 Energy	-1125.45786278	Eh
Dispersion correction	-0.030710481	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.04118	44.54126	0.50008
y	-33.66897	32.20222	-1.46675
z	-18.58356	18.66046	0.07690
μ [Debye]			3.94375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1123.88127461	Eh
CPCM Dielectric	-0.01311826	Eh
Nuclear Repulsion	1574.24688405	Eh
MP2 Energy	-1125.45786278	Eh
Dispersion correction	-0.030710481	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License