Tetrachlorvinphos_CONF92_gas

Title:	Tetrachlorvinphos_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390777
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H9Cl4O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Tetrachlorvinphos_CONF92_gas
Cl	0.465712	-1.426205	2.635066
Cl	2.995521	0.992484	-2.489249
Cl	4.457037	-1.311801	-0.911316
Cl	-2.451824	2.739215	1.815910
P	-2.649639	-0.592532	-0.257155
O	-1.846452	-0.085005	1.052303
O	-2.984833	0.797403	-0.949748
O	-1.532815	-1.166843	-1.248887
O	-3.734715	-1.511757	0.084398
C	0.492148	0.272403	0.529355
C	-0.810801	0.799290	0.977905
C	1.149139	-0.752878	1.207780
C	1.088256	0.793633	-0.611023
C	2.308042	0.323219	-1.068066
C	2.366349	-1.234639	0.761468
C	2.948659	-0.699124	-0.376884
C	-0.957918	2.070854	1.330232
C	-3.827427	0.843330	-2.096825
C	-1.109224	-2.521136	-1.120882
H	0.576322	1.567488	-1.166146
H	2.871081	-2.021927	1.303054
H	-0.114185	2.745838	1.345951
H	-4.056471	1.890224	-2.278468
H	-4.757485	0.299507	-1.929905
H	-3.321648	0.433032	-2.972012
H	-1.947179	-3.208919	-1.228015
H	-0.626445	-2.699425	-0.158846
H	-0.387723	-2.700954	-1.913038

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	C12	1.719764
Cl2	C14	1.714732
Cl3	C16	1.713533
Cl4	C17	1.707145
P5	O6	1.617830
P5	O9	1.462540
P5	O8	1.600207
P5	O7	1.588697
O6	C11	1.363850
O7	C18	1.424029
O8	C19	1.424754
C10	C13	1.388340
C10	C12	1.393951
C10	C11	1.475291
C11	C17	1.327649
C12	C15	1.383072
C13	C14	1.384939
C13	H20	1.081244
C14	C16	1.390434
C15	C16	1.386256
C15	H21	1.080691
C17	H22	1.080618
C18	H25	1.090921
C18	H23	1.086942
C18	H24	1.090236
C19	H27	1.091043
C19	H26	1.089354
C19	H28	1.086466

Total SCF energy

	Value	Units
Total Energy	-2869.74009900	Eh
Nuclear Repulsion	2289.29537028	Eh
Electronic Energy	-5159.03546928	Eh
One Electron Energy	-8511.70385359	Eh
Two Electron Energy	3352.66838431	Eh
Potential Energy	-5733.30016789	Eh
Kinetic Energy	2863.56006889	Eh
Virial Ratio	2.00215816
Dispersion correction	-0.017488919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.04596	16.82162	0.77566
y	-4.18029	4.44839	0.26809
z	-9.62233	8.63085	-0.99148
μ [Debye]			3.27148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.740099	Eh
Final Single Point Energy	-2869.75758792
Nuclear Repulsion	2289.29537028	Eh
Dispersion correction	-0.017488919	Eh

Report data

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