Dimethylvinphos_E_CONF72_gas

Title:	Dimethylvinphos_E_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384997
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H10Cl3O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Dimethylvinphos_E_CONF72_gas
Cl	1.828219	1.598334	1.960549
Cl	4.823969	-1.743573	-0.933695
Cl	0.136120	3.050223	-0.597488
P	-2.913911	-0.553951	0.193957
O	-1.408207	-0.341841	0.735107
O	-2.638612	-1.127406	-1.265688
O	-3.330225	-1.850354	1.012320
O	-3.820177	0.599380	0.286372
C	0.796923	0.066691	-0.026457
C	-0.544489	0.613801	0.246756
C	1.931768	0.447841	0.684978
C	0.939876	-0.909883	-1.009665
C	3.174293	-0.102804	0.408100
C	2.167976	-1.470714	-1.302348
C	3.281110	-1.056805	-0.587443
C	-0.925889	1.871038	0.048671
C	-3.666362	-1.085607	-2.253643
C	-3.889307	-1.718624	2.317582
H	0.066828	-1.230725	-1.561948
H	4.043078	0.207003	0.970665
H	2.260535	-2.219849	-2.075452
H	-1.920185	2.229169	0.275099
H	-4.107808	-0.092582	-2.329925
H	-4.450138	-1.811387	-2.033728
H	-3.201719	-1.345935	-3.200943
H	-3.130708	-1.411898	3.038851
H	-4.265898	-2.698759	2.598250
H	-4.709099	-1.000510	2.331425

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.720883
Cl2	C15	1.723936
Cl3	C16	1.713436
P4	O8	1.469704
P4	O5	1.613995
P4	O7	1.588615
P4	O6	1.592232
O5	C10	1.377587
O6	C17	1.426209
O7	C18	1.426056
C9	C11	1.392583
C9	C10	1.474232
C9	C12	1.393137
C10	C16	1.328664
C11	C13	1.386989
C12	C14	1.381457
C12	H19	1.081743
C13	H20	1.080392
C13	C15	1.382980
C14	H21	1.080491
C14	C15	1.386174
C16	H22	1.080811
C17	H23	1.089400
C17	H25	1.086757
C17	H24	1.090607
C18	H26	1.090771
C18	H27	1.086858
C18	H28	1.089926

Total SCF energy

	Value	Units
Total Energy	-2410.13460020	Eh
Nuclear Repulsion	1925.43022744	Eh
Electronic Energy	-4335.56482764	Eh
One Electron Energy	-7150.53263920	Eh
Two Electron Energy	2814.96781155	Eh
Potential Energy	-4814.66737839	Eh
Kinetic Energy	2404.53277819	Eh
Virial Ratio	2.00232969
Dispersion correction	-0.014145090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.76437	24.01181	-0.75256
y	-12.14045	11.07527	-1.06517
z	-2.79148	2.52186	-0.26963
μ [Debye]			3.38512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2410.1346002	Eh
Final Single Point Energy	-2410.1487453
Nuclear Repulsion	1925.43022744	Eh
Dispersion correction	-0.014145090	Eh

Report data

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