Dimethylvinphos_E_CONF86_gas

Title:	Dimethylvinphos_E_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384994
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_CONF86_gas
Cl	1.529325	0.434328	2.274909
Cl	3.890825	-2.465475	-1.553622
Cl	0.067418	3.066395	-1.387160
P	-2.645699	-0.500072	0.875775
O	-1.415670	0.494500	1.201546
O	-3.559071	0.422857	-0.045540
O	-2.069943	-1.547196	-0.187017
O	-3.245345	-1.067293	2.084223
C	0.515079	0.202326	-0.218600
C	-0.621368	1.033954	0.215951
C	1.535125	-0.156498	0.658836
C	0.569703	-0.282703	-1.521138
C	2.578496	-0.975621	0.255564
C	1.598828	-1.102534	-1.945424
C	2.598076	-1.443956	-1.047077
C	-0.905542	2.248620	-0.236554
C	-4.924734	0.071363	-0.253143
C	-1.340362	-2.681446	0.279271
H	-0.220905	-0.019321	-2.210189
H	3.365499	-1.237404	0.948167
H	1.622486	-1.474755	-2.959569
H	-1.765677	2.802089	0.113236
H	-5.431846	-0.126698	0.691122
H	-5.011750	-0.804162	-0.897976
H	-5.397347	0.918992	-0.742736
H	-1.159407	-3.316295	-0.584024
H	-1.907081	-3.236232	1.026925
H	-0.378774	-2.388763	0.704656

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	1.720698
Cl2	C15	1.723743
Cl3	C16	1.714439
P4	O8	1.463442
P4	O7	1.599216
P4	O6	1.592127
P4	O5	1.615014
O5	C10	1.375981
O6	C17	1.425371
O7	C18	1.426967
C9	C10	1.473754
C9	C11	1.392531
C9	C12	1.390986
C10	C16	1.327000
C11	C13	1.386439
C12	H19	1.081306
C12	C14	1.382476
C13	C15	1.384411
C13	H20	1.080557
C14	C15	1.386396
C14	H21	1.080555
C16	H22	1.080978
C17	H23	1.089967
C17	H25	1.086986
C17	H24	1.090837
C18	H27	1.089929
C18	H26	1.086764
C18	H28	1.091452

Total SCF energy

	Value	Units
Total Energy	-2410.13248520	Eh
Nuclear Repulsion	1976.02747048	Eh
Electronic Energy	-4386.15995567	Eh
One Electron Energy	-7251.32449802	Eh
Two Electron Energy	2865.16454234	Eh
Potential Energy	-4814.67516054	Eh
Kinetic Energy	2404.54267535	Eh
Virial Ratio	2.00232469
Dispersion correction	-0.016769235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.76102	19.39051	-0.37051
y	-8.59258	8.27131	-0.32127
z	-3.54819	2.31022	-1.23797
μ [Debye]			3.38456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2410.1324852	Eh
Final Single Point Energy	-2410.14925443
Nuclear Repulsion	1976.02747048	Eh
Dispersion correction	-0.016769235	Eh

Report data

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