Chlorfenvinphos_CONF567_water

Title:	Chlorfenvinphos_CONF567_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385851
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_CONF567_water
Cl	-0.292278	-0.327944	2.729610
Cl	-4.479612	2.532748	1.017457
Cl	-1.614051	-3.293305	-0.744546
P	2.171006	-0.208699	-1.183171
O	1.246145	-0.694524	0.060848
O	1.528716	1.108089	-1.767319
O	3.449694	0.289368	-0.402893
O	2.326241	-1.246965	-2.222415
C	-1.125456	-0.346412	0.157402
C	-0.000676	-1.249140	-0.140544
C	1.606460	2.440103	-1.202365
C	4.352475	-0.614312	0.281552
C	-1.329937	0.158500	1.438572
C	-1.987988	0.061959	-0.854217
C	0.764791	2.624370	0.034670
C	5.446091	-1.099453	-0.634692
C	-2.356532	1.044202	1.716229
C	-3.024835	0.944600	-0.604907
C	-3.195164	1.427915	0.682430
C	-0.098557	-2.509809	-0.542860
H	2.650402	2.688665	-1.011324
H	1.253375	3.088923	-2.001350
H	4.760172	-0.031807	1.105355
H	3.795553	-1.448785	0.710997
H	-1.839862	-0.309237	-1.859515
H	0.829438	3.671373	0.333387
H	-0.284417	2.399729	-0.154559
H	1.113084	2.024136	0.874589
H	6.136517	-1.717542	-0.060455
H	5.055106	-1.706583	-1.450156
H	6.013166	-0.269031	-1.054982
H	-2.500806	1.422093	2.718790
H	-3.682409	1.252213	-1.405679
H	0.763392	-3.129446	-0.750138

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	1.726309
Cl2	C19	1.727051
Cl3	C20	1.717925
P4	O6	1.577243
P4	O7	1.578590
P4	O8	1.477201
P4	O5	1.624493
O5	C10	1.379391
O6	C11	1.448958
O7	C12	1.449178
C9	C13	1.392173
C9	C10	1.472691
C9	C14	1.390720
C10	C20	1.326923
C11	H21	1.089998
C11	H22	1.088124
C11	C15	1.507520
C12	H24	1.091298
C12	C16	1.506938
C12	H23	1.088200
C13	C17	1.384001
C14	H25	1.081828
C14	C18	1.384291
C15	H26	1.090700
C15	H27	1.089545
C15	H28	1.089520
C16	H29	1.090170
C16	H31	1.089871
C16	H30	1.089246
C17	C19	1.385381
C17	H32	1.081085
C18	C19	1.385584
C18	H33	1.080863
C20	H34	1.081605

Solvation input


CPCM Dielectric	-0.03087790Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2488.78807446	Eh
Nuclear Repulsion	2289.49483565	Eh
Electronic Energy	-4778.28291012	Eh
One Electron Energy	-7982.68215432	Eh
Two Electron Energy	3204.39924420	Eh
Potential Energy	-4971.49349429	Eh
Kinetic Energy	2482.70541982	Eh
Virial Ratio	2.00245001
Dispersion correction	-0.020938489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.55157	-28.85444	0.69713
y	9.33986	-7.83584	1.50402
z	-6.80444	7.93058	1.12614
μ [Debye]			5.09392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78807446	Eh
Final Single Point Energy	-2488.80901295
CPCM Dielectric	-0.0308779	Eh
Nuclear Repulsion	2289.49483565	Eh
Dispersion correction	-0.020938489	Eh

Report data

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