Chlorfenvinphos_CONF102_gas

Title:	Chlorfenvinphos_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386167
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_CONF102_gas
Cl	0.105864	-0.006429	2.063618
Cl	-5.033056	1.467757	1.875743
Cl	-1.297987	-3.058439	-1.360863
P	2.381756	0.013543	-1.163663
O	0.792444	0.288767	-0.976388
O	2.951000	1.476884	-0.973158
O	2.687624	-0.798128	0.175493
O	2.805471	-0.621864	-2.414896
C	-1.380354	-0.178593	-0.190282
C	-0.185643	-0.664519	-0.907092
C	2.696514	2.307270	0.168933
C	3.786641	-1.711193	0.267618
C	-1.342906	0.191778	1.151507
C	-2.585599	-0.035168	-0.870573
C	1.610389	3.319026	-0.116867
C	5.110432	-0.998313	0.429953
C	-2.460871	0.695059	1.796550
C	-3.715298	0.464892	-0.249566
C	-3.640458	0.831704	1.084338
C	-0.075952	-1.857223	-1.485806
H	2.444667	1.703193	1.043077
H	3.641331	2.808515	0.380280
H	3.569556	-2.326569	1.140182
H	3.802985	-2.363453	-0.607656
H	-2.633664	-0.315939	-1.913969
H	0.644382	2.843473	-0.274221
H	1.515535	3.995920	0.732880
H	1.849556	3.916510	-0.995725
H	5.372206	-0.425684	-0.459884
H	5.095636	-0.324304	1.286254
H	5.901776	-1.729931	0.594590
H	-2.411609	0.971050	2.840268
H	-4.640988	0.572615	-0.796528
H	0.781800	-2.151830	-2.074559

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	1.723417
Cl2	C19	1.723431
Cl3	C20	1.718109
P4	O6	1.581676
P4	O8	1.465899
P4	O7	1.595526
P4	O5	1.623802
O5	C10	1.367556
O6	C11	1.434809
O7	C12	1.431787
C9	C13	1.392471
C9	C10	1.475559
C9	C14	1.391396
C10	C20	1.330220
C11	C15	1.511621
C11	H22	1.090226
C11	H21	1.092000
C12	C16	1.512274
C12	H23	1.089579
C12	H24	1.091703
C13	C17	1.385358
C14	H25	1.081581
C14	C18	1.382725
C15	H27	1.090529
C15	H28	1.089302
C15	H26	1.088155
C16	H30	1.089843
C16	H31	1.090227
C16	H29	1.090064
C17	C19	1.384682
C17	H32	1.080715
C18	C19	1.385443
C18	H33	1.080589
C20	H34	1.081278

Total SCF energy

	Value	Units
Total Energy	-2488.77830252	Eh
Nuclear Repulsion	2279.48860663	Eh
Electronic Energy	-4768.26690915	Eh
One Electron Energy	-7962.08666259	Eh
Two Electron Energy	3193.81975344	Eh
Potential Energy	-4971.52234810	Eh
Kinetic Energy	2482.74404558	Eh
Virial Ratio	2.00243048
Dispersion correction	-0.019929821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.76128	-29.48181	0.27947
y	9.21278	-8.74941	0.46337
z	-1.69434	2.74685	1.05251
μ [Debye]			3.00813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77830252	Eh
Final Single Point Energy	-2488.79823234
Nuclear Repulsion	2279.48860663	Eh
Dispersion correction	-0.019929821	Eh

Report data

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