Tetrachlorvinphos_CONF72_gas

Title:	Tetrachlorvinphos_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390788
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_CONF72_gas
Cl	0.202062	-0.542513	2.906654
Cl	3.379636	0.367530	-2.343208
Cl	4.531936	-1.492512	-0.077253
Cl	-2.376198	3.324726	0.863261
P	-2.156662	-0.561476	-0.609757
O	-1.856071	0.418126	0.647447
O	-1.581192	-1.934801	-0.063484
O	-3.723757	-0.775186	-0.471387
O	-1.653502	-0.070933	-1.899625
C	0.558802	0.552522	0.464303
C	-0.751035	1.215639	0.619654
C	1.072820	-0.290213	1.447632
C	1.288055	0.735685	-0.702244
C	2.514602	0.118125	-0.883999
C	2.294728	-0.914375	1.277995
C	3.018046	-0.710313	0.112722
C	-0.862308	2.530864	0.743815
C	-1.373090	-3.030788	-0.948676
C	-4.610859	0.225696	-0.968521
H	0.876946	1.351376	-1.489544
H	2.690777	-1.556479	2.051526
H	0.007650	3.168776	0.791735
H	-0.795794	-3.770609	-0.400326
H	-0.817864	-2.727856	-1.836423
H	-2.322078	-3.476034	-1.251200
H	-5.621028	-0.136197	-0.795374
H	-4.464492	0.389619	-2.036275
H	-4.476480	1.170254	-0.439102

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	1.717737
Cl2	C14	1.714578
Cl3	C16	1.714581
Cl4	C17	1.713577
P5	O9	1.468864
P5	O7	1.586065
P5	O8	1.587641
P5	O6	1.621893
O6	C11	1.363050
O7	C18	1.424099
O8	C19	1.426835
C10	C11	1.476323
C10	C13	1.387873
C10	C12	1.393324
C11	C17	1.325751
C12	C15	1.382539
C13	C14	1.385219
C13	H20	1.080707
C14	C16	1.390402
C15	C16	1.386611
C15	H21	1.080510
C17	H22	1.079840
C18	H23	1.086873
C18	H24	1.090018
C18	H25	1.091028
C19	H28	1.091115
C19	H27	1.090134
C19	H26	1.086917

Total SCF energy

	Value	Units
Total Energy	-2869.74363083	Eh
Nuclear Repulsion	2282.14629115	Eh
Electronic Energy	-5151.88992198	Eh
One Electron Energy	-8497.95219722	Eh
Two Electron Energy	3346.06227523	Eh
Potential Energy	-5733.30944925	Eh
Kinetic Energy	2863.56581842	Eh
Virial Ratio	2.00215738
Dispersion correction	-0.016802211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.01653	19.60017	-0.41636
y	-7.01849	6.52058	-0.49791
z	-6.41806	6.48919	0.07113
μ [Debye]			1.65963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74363083	Eh
Final Single Point Energy	-2869.76043304
Nuclear Repulsion	2282.14629115	Eh
Dispersion correction	-0.016802211	Eh

Report data

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