Chlorfenvinphos_CONF202_water

Title:	Chlorfenvinphos_CONF202_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385914
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_CONF202_water
Cl	0.068793	-0.158470	2.658103
Cl	-4.220901	2.440180	0.772791
Cl	-1.335161	-3.593880	0.063132
P	1.746580	0.281780	-1.303792
O	1.488755	-0.872801	-0.183162
O	1.381372	1.654575	-0.614638
O	3.324521	0.286068	-1.374859
O	0.983616	0.054126	-2.546082
C	-0.892446	-0.525802	0.161998
C	0.236623	-1.444253	-0.074869
C	2.064737	2.175140	0.551389
C	4.052120	-0.469392	-2.374737
C	-1.037499	0.151010	1.368840
C	-1.817187	-0.278188	-0.847477
C	1.217570	3.265402	1.151127
C	3.951919	-1.960352	-2.173349
C	-2.059721	1.061455	1.574690
C	-2.848584	0.626790	-0.670409
C	-2.951518	1.293383	0.539756
C	0.150815	-2.763496	-0.169213
H	2.233981	1.375093	1.273617
H	3.034498	2.564272	0.239609
H	3.699925	-0.179020	-3.365107
H	5.081188	-0.131914	-2.273006
H	-1.724206	-0.798264	-1.791041
H	1.071354	4.089856	0.453571
H	0.241031	2.896441	1.464536
H	1.724937	3.659042	2.031691
H	2.941242	-2.334964	-2.339076
H	4.603017	-2.450134	-2.897898
H	4.279328	-2.255421	-1.176969
H	-2.156314	1.577686	2.519539
H	-3.553727	0.811838	-1.468248
H	1.006328	-3.394781	-0.371082

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	1.726806
Cl2	C19	1.726494
Cl3	C20	1.718036
P4	O6	1.578884
P4	O7	1.579546
P4	O5	1.629522
P4	O8	1.475542
O5	C10	1.380623
O6	C11	1.448307
O7	C12	1.449095
C9	C10	1.474603
C9	C14	1.391222
C9	C13	1.391252
C10	C20	1.325393
C11	H21	1.091023
C11	C15	1.505340
C11	H22	1.090443
C12	H24	1.087760
C12	H23	1.090500
C12	C16	1.507833
C13	C17	1.384277
C14	H25	1.081405
C14	C18	1.383517
C15	H26	1.089811
C15	H28	1.089847
C15	H27	1.089948
C16	H31	1.089512
C16	H29	1.090535
C16	H30	1.090315
C17	H32	1.081002
C17	C19	1.385706
C18	C19	1.385439
C18	H33	1.080748
C20	H34	1.082208

Solvation input


CPCM Dielectric	-0.02983145Eh
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	-2488.78984171	Eh
Nuclear Repulsion	2318.48012265	Eh
Electronic Energy	-4807.26996436	Eh
One Electron Energy	-8041.32808706	Eh
Two Electron Energy	3234.05812270	Eh
Potential Energy	-4971.51211085	Eh
Kinetic Energy	2482.72226914	Eh
Virial Ratio	2.00244392
Dispersion correction	-0.021481461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.05233	-25.24951	1.80282
y	6.63793	-6.49998	0.13795
z	-10.55783	11.13279	0.57495
μ [Debye]			4.82256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78984171	Eh
Final Single Point Energy	-2488.81132317
CPCM Dielectric	-0.02983145	Eh
Nuclear Repulsion	2318.48012265	Eh
Dispersion correction	-0.021481461	Eh

Report data

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