Tetrachlorvinphos_CONF25_gas

Title:	Tetrachlorvinphos_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390812
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_CONF25_gas
Cl	0.357630	-1.779565	2.082805
Cl	3.345470	1.659512	-2.132056
Cl	4.589247	-1.038581	-1.078254
Cl	-2.289588	2.744237	2.021540
P	-2.259768	-0.706268	-0.446372
O	-1.793585	0.062443	0.899981
O	-3.436753	-1.604142	0.127600
O	-3.037382	0.459863	-1.193990
O	-1.201267	-1.396573	-1.193631
C	0.589027	0.371272	0.446468
C	-0.703939	0.877001	0.943706
C	1.152826	-0.823618	0.891241
C	1.291096	1.115017	-0.492602
C	2.523576	0.701584	-0.970454
C	2.377314	-1.252043	0.418842
C	3.067695	-0.490948	-0.512296
C	-0.807872	2.091536	1.474962
C	-3.142171	-2.868849	0.717035
C	-3.462091	0.278788	-2.541470
H	0.855193	2.026895	-0.877153
H	2.804977	-2.177349	0.776638
H	0.060273	2.720264	1.608204
H	-4.079877	-3.414278	0.778701
H	-2.737507	-2.741043	1.720908
H	-2.433825	-3.437559	0.115088
H	-4.283376	-0.436338	-2.600748
H	-2.644058	-0.060123	-3.176996
H	-3.813003	1.245370	-2.893356

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	1.722207
Cl2	C14	1.715359
Cl3	C16	1.713281
Cl4	C17	1.708873
P5	O7	1.587739
P5	O9	1.468108
P5	O8	1.588546
P5	O6	1.618922
O6	C11	1.361156
O7	C18	1.426077
O8	C19	1.424383
C10	C13	1.388492
C10	C11	1.474710
C10	C12	1.394078
C11	C17	1.329711
C12	C15	1.380608
C13	C14	1.385019
C13	H20	1.081394
C14	C16	1.388563
C15	H21	1.080326
C15	C16	1.386690
C17	H22	1.080152
C18	H24	1.089885
C18	H23	1.086549
C18	H25	1.089736
C19	H26	1.090609
C19	H27	1.089923
C19	H28	1.086850

Total SCF energy

	Value	Units
Total Energy	-2869.74219452	Eh
Nuclear Repulsion	2271.02872536	Eh
Electronic Energy	-5140.77091988	Eh
One Electron Energy	-8475.90760622	Eh
Two Electron Energy	3335.13668634	Eh
Potential Energy	-5733.30082041	Eh
Kinetic Energy	2863.55862589	Eh
Virial Ratio	2.00215940
Dispersion correction	-0.016133901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.50183	20.85579	-0.64603
y	-7.34882	7.11545	-0.23336
z	-5.06449	4.94282	-0.12167
μ [Debye]			1.77311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74219452	Eh
Final Single Point Energy	-2869.75832842
Nuclear Repulsion	2271.02872536	Eh
Dispersion correction	-0.016133901	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License