Chlorfenvinphos_CONF489_gas

Title:	Chlorfenvinphos_CONF489_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386083
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14Cl3O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Chlorfenvinphos_CONF489_gas
Cl	-0.657102	0.124561	2.948401
Cl	-4.698667	2.092873	0.033892
Cl	-0.897828	-3.492592	0.098141
P	2.246054	0.220864	-0.688302
O	1.448000	-0.366190	0.591462
O	3.034327	1.437147	-0.040809
O	3.372894	-0.890224	-0.846883
O	1.424425	0.520498	-1.871496
C	-0.940791	-0.371111	0.309815
C	0.321600	-1.128767	0.378659
C	2.491277	2.765790	-0.067017
C	4.149717	-0.969424	-2.050803
C	-1.459431	0.270989	1.430051
C	-1.612928	-0.231941	-0.898836
C	1.196238	2.908217	0.703670
C	3.539451	-1.942678	-3.032465
C	-2.616405	1.029396	1.358840
C	-2.770540	0.518566	-0.994954
C	-3.261383	1.145765	0.138674
C	0.446630	-2.445430	0.281073
H	3.269630	3.386907	0.374099
H	2.356542	3.081863	-1.103548
H	4.263708	0.017001	-2.507866
H	5.140563	-1.297396	-1.737034
H	-1.205724	-0.704336	-1.781290
H	0.367985	2.399661	0.210569
H	1.285992	2.522983	1.718586
H	0.935668	3.965247	0.765503
H	3.433086	-2.933247	-2.590631
H	2.560633	-1.601490	-3.366594
H	4.183016	-2.034829	-3.907866
H	-3.006880	1.517415	2.240288
H	-3.279897	0.623665	-1.941946
H	1.409728	-2.934935	0.330616

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	C13	1.723531
Cl2	C19	1.724465
Cl3	C20	1.713937
P4	O5	1.618431
P4	O6	1.587440
P4	O8	1.471327
P4	O7	1.590419
O5	C10	1.376803
O6	C11	1.435577
O7	C12	1.434974
C9	C13	1.391477
C9	C10	1.473911
C9	C14	1.389955
C10	C20	1.326181
C11	H21	1.089129
C11	H22	1.091995
C11	C15	1.513727
C12	H24	1.089859
C12	C16	1.511062
C12	H23	1.093131
C13	C17	1.385222
C14	C18	1.382955
C14	H25	1.080600
C15	H27	1.089273
C15	H28	1.090428
C15	H26	1.089854
C16	H31	1.090410
C16	H30	1.089099
C16	H29	1.089843
C17	H32	1.080548
C17	C19	1.385043
C18	C19	1.385431
C18	H33	1.080409
C20	H34	1.081493

Total SCF energy

	Value	Units
Total Energy	-2488.77942527	Eh
Nuclear Repulsion	2288.01435572	Eh
Electronic Energy	-4776.79378099	Eh
One Electron Energy	-7979.63013268	Eh
Two Electron Energy	3202.83635169	Eh
Potential Energy	-4971.54516226	Eh
Kinetic Energy	2482.76573699	Eh
Virial Ratio	2.00242217
Dispersion correction	-0.020524563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.61932	-25.67307	0.94625
y	7.21871	-6.90064	0.31806
z	-16.26736	15.82258	-0.44478
μ [Debye]			2.77788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77942527	Eh
Final Single Point Energy	-2488.79994983
Nuclear Repulsion	2288.01435572	Eh
Dispersion correction	-0.020524563	Eh

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