Dimethylvinphos_E_CONF20_gas

Title:	Dimethylvinphos_E_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385018
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_CONF20_gas
Cl	-0.166731	1.406448	2.196225
Cl	4.193332	-1.571254	1.322488
Cl	0.679102	3.061542	-1.979686
P	-2.134990	-1.036870	-0.468391
O	-1.911319	0.573994	-0.400445
O	-1.631829	-1.551693	0.944945
O	-3.707745	-1.094155	-0.266548
O	-1.551504	-1.678638	-1.653392
C	0.512249	0.488078	-0.248291
C	-0.712710	1.125252	-0.769095
C	0.838331	0.538506	1.104100
C	1.350760	-0.217634	-1.104316
C	1.969657	-0.091502	1.595552
C	2.488843	-0.850272	-0.636965
C	2.786160	-0.781933	0.714957
C	-0.739311	2.204053	-1.540600
C	-0.725356	-2.648768	1.040821
C	-4.576377	-0.679593	-1.316036
H	1.093549	-0.279494	-2.152366
H	2.211264	-0.039378	2.647388
H	3.130637	-1.396060	-1.313468
H	-1.665261	2.620252	-1.912780
H	0.148105	-2.511506	0.404576
H	-1.213606	-3.586296	0.775844
H	-0.407902	-2.691852	2.078789
H	-4.569894	0.405908	-1.423515
H	-5.578249	-1.000050	-1.042236
H	-4.304810	-1.137517	-2.268008

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	1.719363
Cl2	C15	1.724023
Cl3	C16	1.714637
P4	O7	1.586689
P4	O8	1.468519
P4	O6	1.586106
P4	O5	1.627737
O5	C10	1.369836
O6	C17	1.426345
O7	C18	1.424011
C9	C12	1.390651
C9	C11	1.392061
C9	C10	1.475721
C10	C16	1.326552
C11	C13	1.385039
C12	C14	1.383431
C12	H19	1.080922
C13	H20	1.080486
C13	C15	1.385215
C14	H21	1.080482
C14	C15	1.385915
C16	H22	1.081260
C17	H25	1.086283
C17	H24	1.089752
C17	H23	1.089304
C18	H27	1.086925
C18	H26	1.090828
C18	H28	1.090731

Total SCF energy

	Value	Units
Total Energy	-2410.13344967	Eh
Nuclear Repulsion	2002.83054926	Eh
Electronic Energy	-4412.96399893	Eh
One Electron Energy	-7305.22654067	Eh
Two Electron Energy	2892.26254174	Eh
Potential Energy	-4814.69196028	Eh
Kinetic Energy	2404.55851061	Eh
Virial Ratio	2.00231849
Dispersion correction	-0.017563788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.82737	14.28308	-0.54429
y	-11.90094	11.61786	-0.28309
z	-5.61164	5.58257	-0.02907
μ [Debye]			1.56115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2410.13344967	Eh
Final Single Point Energy	-2410.15101346
Nuclear Repulsion	2002.83054926	Eh
Dispersion correction	-0.017563788	Eh

Report data

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