Tetrachlorvinphos_CONF87_gas

Title:	Tetrachlorvinphos_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390780
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_CONF87_gas
Cl	0.391529	-1.706721	2.307596
Cl	3.234861	1.387913	-2.261978
Cl	4.579001	-1.131833	-0.934706
Cl	-2.473227	1.866935	2.708148
P	-2.042098	-0.275459	-1.049954
O	-1.738628	0.931109	0.017473
O	-2.166535	-1.573324	-0.156110
O	-3.548823	0.077426	-1.414509
O	-1.076927	-0.377054	-2.143824
C	0.567397	0.326231	0.503956
C	-0.742746	0.847389	0.941920
C	1.164704	-0.802147	1.059765
C	1.226992	0.974439	-0.534856
C	2.457251	0.544127	-0.989153
C	2.398653	-1.245391	0.613109
C	3.049102	-0.572295	-0.405528
C	-0.950656	1.286678	2.177175
C	-3.111233	-1.719383	0.901749
C	-3.843197	1.113639	-2.347464
H	0.769714	1.837544	-0.997690
H	2.852021	-2.123042	1.050536
H	-0.162283	1.296139	2.914745
H	-2.785729	-2.570458	1.493624
H	-4.105519	-1.916206	0.502209
H	-3.153055	-0.839712	1.545419
H	-4.904615	1.044988	-2.572035
H	-3.272612	0.993439	-3.268133
H	-3.636501	2.095060	-1.918589

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	1.724278
Cl2	C14	1.713691
Cl3	C16	1.712806
Cl4	C17	1.713725
P5	O8	1.589858
P5	O9	1.462337
P5	O7	1.580789
P5	O6	1.639299
O6	C11	1.361393
O7	C18	1.425782
O8	C19	1.425061
C10	C13	1.390816
C10	C11	1.476446
C10	C12	1.392457
C11	C17	1.327425
C12	C15	1.385134
C13	C14	1.380250
C13	H20	1.080865
C14	C16	1.391871
C15	H21	1.080350
C15	C16	1.383388
C17	H22	1.079644
C18	H24	1.089484
C18	H23	1.086553
C18	H25	1.090817
C19	H28	1.090800
C19	H27	1.089792
C19	H26	1.087085

Total SCF energy

	Value	Units
Total Energy	-2869.73973686	Eh
Nuclear Repulsion	2287.91228794	Eh
Electronic Energy	-5157.65202480	Eh
One Electron Energy	-8509.41776054	Eh
Two Electron Energy	3351.76573574	Eh
Potential Energy	-5733.28620638	Eh
Kinetic Energy	2863.54646952	Eh
Virial Ratio	2.00216280
Dispersion correction	-0.017566247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.32719	22.31263	-1.01455
y	-0.49768	0.71336	0.21568
z	-2.69788	3.37457	0.67669
μ [Debye]			3.14788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.73973686	Eh
Final Single Point Energy	-2869.7573031
Nuclear Repulsion	2287.91228794	Eh
Dispersion correction	-0.017566247	Eh

Report data

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