/9g-pet3/9g-pet3-19-t3 9g-pet3-19-t3-orcasp

Title:	/9g-pet3/9g-pet3-19-t3 9g-pet3-19-t3-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/322
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C16H25O2PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
/9g-pet3/9g-pet3-19-t3 9g-pet3-19-t3-orcasp
Pd	0.598450	0.042420	0.052260
O	0.833750	1.154150	1.678160
H	-0.064820	1.256080	2.046990
O	0.216880	-1.083760	-1.798290
H	-0.763310	-1.154410	-1.678910
H	0.304630	-0.376670	-2.469390
C	-1.403500	0.297320	0.105260
C	-2.268780	-0.785100	-0.092690
C	-1.982070	1.598100	0.259170
C	-3.353530	1.792510	0.181260
C	-4.244390	0.700720	-0.043690
C	-3.688530	-0.623880	-0.175410
C	-4.575430	-1.722090	-0.376000
C	-5.947010	-1.526380	-0.455480
C	-6.493600	-0.220230	-0.332930
C	-5.657190	0.868340	-0.130060
H	-1.317060	2.457270	0.442900
H	-3.778950	2.803740	0.291650
H	-1.880610	-1.820850	-0.141410
H	-7.582860	-0.075970	-0.396800
H	-6.075240	1.882600	-0.029350
H	-4.150600	-2.734650	-0.468100
H	-6.617590	-2.385160	-0.612880
P	2.950950	-0.114300	0.230300
C	4.029190	-1.045100	-0.964720
C	3.810830	-0.633160	-2.421650
H	4.015280	0.445360	-2.581790
H	2.765840	-0.830500	-2.734090
H	4.476290	-1.200620	-3.103450
C	3.367840	-0.846460	1.879300
C	2.816950	-2.262500	2.058090
H	3.006770	-2.632820	3.085940
H	1.720980	-2.278830	1.885890
H	3.280570	-2.986460	1.356570
C	3.654570	1.599070	0.301080
C	5.117780	1.754180	0.712320
H	5.413260	2.823440	0.711580
H	5.807380	1.225140	0.022210
H	5.302350	1.365990	1.733880
H	2.876380	-0.149270	2.590350
H	4.464890	-0.809640	2.049290
H	3.465190	2.045750	-0.698310
H	2.958210	2.113810	0.997660
H	5.091460	-0.918570	-0.662500
H	3.785740	-2.119470	-0.827130

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	1.983648
Pd1	C7	2.018808
Pd1	O4	2.199639
Pd1	P24	2.364427
O2	H3	0.976654
O4	H5	0.989957
O4	H6	0.978801
C7	C9	1.431943
C7	C8	1.399831
C8	C12	1.431267
C8	H19	1.107171
C9	C10	1.387360
C9	H17	1.101893
C10	H18	1.102612
C10	C11	1.426969
C11	C16	1.425328
C11	C12	1.442531
C12	C13	1.425796
C13	C14	1.387750
C13	H22	1.101926
C14	C15	1.421199
C14	H23	1.100888
C15	H20	1.100626
C15	C16	1.387704
C16	H21	1.101650
P24	C35	1.853572
P24	C25	1.859318
P24	C30	1.851771
C25	C26	1.529713
C25	H44	1.111649
C25	H45	1.110167
C26	H27	1.109347
C26	H28	1.108407
C26	H29	1.108918
C30	H41	1.110752
C30	C31	1.529907
C30	H40	1.110495
C31	H34	1.109591
C31	H32	1.108893
C31	H33	1.109536
C35	H42	1.110931
C35	C36	1.527796
C35	H43	1.111350
C36	H37	1.109336
C36	H39	1.108306
C36	H38	1.109812

Solvation input


CPCM Dielectric	-0.01294547Eh
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	-1241.39849036	Eh
Nuclear Repulsion	1901.28733286	Eh
Electronic Energy	-3142.68582322	Eh
One Electron Energy	-5532.44999681	Eh
Two Electron Energy	2389.76417359	Eh
Potential Energy	-2399.64905682	Eh
Kinetic Energy	1158.25056646	Eh
Virial Ratio	2.07178751
MP2 Energy	-1243.21302138	Eh
Dispersion correction	-0.035686327	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.89193	19.42833	1.53639
y	-8.17977	7.49356	-0.68622
z	-0.91882	-0.65620	-1.57502
μ [Debye]			5.85833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1241.39849036	Eh
CPCM Dielectric	-0.01294547	Eh
Nuclear Repulsion	1901.28733286	Eh
MP2 Energy	-1243.21302138	Eh
Dispersion correction	-0.035686327	Eh

Report data

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