Tetrachlorvinphos_CONF60_gas

Title:	Tetrachlorvinphos_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390799
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_CONF60_gas
Cl	0.287905	-2.613565	-1.565766
Cl	2.711691	2.669595	0.617132
Cl	3.863748	1.306867	-1.983783
Cl	-2.133141	-2.960366	2.333468
P	-2.379441	0.654504	0.086024
O	-1.713611	-0.239852	1.276756
O	-3.811572	0.930332	0.708241
O	-1.676439	2.060909	0.298789
O	-2.293977	0.046252	-1.246643
C	0.444304	-0.596298	0.257866
C	-0.712620	-1.125273	1.004706
C	0.956595	-1.175514	-0.902618
C	1.018967	0.590319	0.707303
C	2.064177	1.190907	0.033069
C	2.015101	-0.588186	-1.577270
C	2.568387	0.594114	-1.117795
C	-0.775652	-2.363692	1.476681
C	-4.777910	-0.118743	0.747415
C	-1.262731	2.867546	-0.801819
H	0.637246	1.059296	1.603574
H	2.399771	-1.043111	-2.478700
H	0.034719	-3.064250	1.344878
H	-4.445136	-0.937102	1.387270
H	-4.985292	-0.503380	-0.251510
H	-5.686696	0.309681	1.162054
H	-0.452343	3.498253	-0.443502
H	-2.084909	3.498738	-1.140321
H	-0.906169	2.264583	-1.636068

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	1.718983
Cl2	C14	1.716660
Cl3	C16	1.713450
Cl4	C17	1.712565
P5	O8	1.586649
P5	O7	1.585634
P5	O6	1.631271
P5	O9	1.467404
O6	C11	1.363805
O7	C18	1.426850
O8	C19	1.425888
C10	C11	1.475147
C10	C13	1.392943
C10	C12	1.394509
C11	C17	1.326806
C12	C15	1.385837
C13	C14	1.381217
C13	H20	1.081181
C14	C16	1.390999
C15	H21	1.080511
C15	C16	1.383863
C17	H22	1.079284
C18	H25	1.086906
C18	H24	1.090323
C18	H23	1.090809
C19	H28	1.089345
C19	H27	1.090396
C19	H26	1.087617

Total SCF energy

	Value	Units
Total Energy	-2869.74131521	Eh
Nuclear Repulsion	2295.95397621	Eh
Electronic Energy	-5165.69529142	Eh
One Electron Energy	-8525.35624823	Eh
Two Electron Energy	3359.66095681	Eh
Potential Energy	-5733.28691813	Eh
Kinetic Energy	2863.54560292	Eh
Virial Ratio	2.00216365
Dispersion correction	-0.017871233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.55753	18.40428	-0.15325
y	6.33972	-6.05882	0.28089
z	0.34561	-0.23617	0.10944
μ [Debye]			0.85958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74131521	Eh
Final Single Point Energy	-2869.75918644
Nuclear Repulsion	2295.95397621	Eh
Dispersion correction	-0.017871233	Eh

Report data

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