Chlorfenvinphos_CONF103_water

Title:	Chlorfenvinphos_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385942
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_CONF103_water
Cl	-0.866364	0.763840	2.575772
Cl	-4.522378	1.572520	-1.256654
Cl	-1.254078	-3.613212	1.413674
P	1.841509	0.299225	-0.280910
O	1.398921	-0.783265	0.839551
O	3.389828	0.397986	0.027009
O	1.772890	-0.564538	-1.605108
O	1.084818	1.568631	-0.272153
C	-0.990326	-0.719201	0.327178
C	0.192454	-1.449262	0.817668
C	3.896842	1.304874	1.037937
C	1.540008	0.052170	-2.894514
C	-1.540953	0.336907	1.047038
C	-1.565219	-1.058791	-0.892760
C	4.225610	2.654199	0.452102
C	2.692683	0.919753	-3.335391
C	-2.630808	1.046489	0.575401
C	-2.654607	-0.364540	-1.390426
C	-3.171489	0.685269	-0.649025
C	0.191604	-2.696443	1.268956
H	3.185273	1.393442	1.861207
H	4.789476	0.819901	1.428140
H	1.400197	-0.784717	-3.575199
H	0.606513	0.615604	-2.860355
H	-1.146788	-1.874649	-1.466939
H	4.679149	3.273001	1.226793
H	4.938725	2.570145	-0.367742
H	3.336851	3.171142	0.092763
H	3.630904	0.365716	-3.341820
H	2.501498	1.265884	-4.351361
H	2.810504	1.803352	-2.706812
H	-3.047644	1.862706	1.148667
H	-3.087103	-0.638725	-2.342252
H	1.091985	-3.201131	1.593557

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	1.724636
Cl2	C19	1.726652
Cl3	C20	1.717965
P4	O5	1.619599
P4	O7	1.582497
P4	O6	1.581727
P4	O8	1.477853
O5	C10	1.378257
O6	C11	1.449650
O7	C12	1.448147
C9	C10	1.473953
C9	C14	1.390709
C9	C13	1.391673
C10	C20	1.326319
C11	C15	1.507305
C11	H21	1.091764
C11	H22	1.088234
C12	C16	1.508553
C12	H23	1.087777
C12	H24	1.090888
C13	C17	1.383377
C14	C18	1.384349
C14	H25	1.081846
C15	H26	1.090303
C15	H28	1.089150
C15	H27	1.089836
C16	H30	1.090208
C16	H29	1.089613
C16	H31	1.090752
C17	H32	1.081016
C17	C19	1.386375
C18	C19	1.385259
C18	H33	1.080834
C20	H34	1.082017

Solvation input


CPCM Dielectric	-0.02944190Eh
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	-2488.78775616	Eh
Nuclear Repulsion	2300.97791573	Eh
Electronic Energy	-4789.76567189	Eh
One Electron Energy	-8006.86332798	Eh
Two Electron Energy	3217.09765609	Eh
Potential Energy	-4971.50807909	Eh
Kinetic Energy	2482.72032293	Eh
Virial Ratio	2.00244386
Dispersion correction	-0.020198637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.12948	-30.83451	1.29497
y	11.59647	-11.97990	-0.38343
z	-16.58402	15.45486	-1.12916
μ [Debye]			4.47456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78775616	Eh
Final Single Point Energy	-2488.80795479
CPCM Dielectric	-0.0294419	Eh
Nuclear Repulsion	2300.97791573	Eh
Dispersion correction	-0.020198637	Eh

Report data

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