Chlorfenvinphos_CONF96_water

Title:	Chlorfenvinphos_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385842
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_CONF96_water
Cl	-0.762964	0.789452	2.558387
Cl	-4.517288	1.632964	-1.170377
Cl	-1.229402	-3.621196	1.396476
P	1.839687	0.288992	-0.341170
O	1.412522	-0.787163	0.791277
O	3.374102	0.460233	0.004072
O	1.837716	-0.609104	-1.643673
O	1.032047	1.525503	-0.386299
C	-0.985454	-0.714492	0.330509
C	0.205576	-1.453059	0.786204
C	3.805447	1.319824	1.089878
C	1.635105	-0.038349	-2.959112
C	-1.495458	0.357122	1.057789
C	-1.603311	-1.053913	-0.868124
C	4.009496	2.741095	0.630050
C	2.794827	0.819434	-3.399198
C	-2.583551	1.084934	0.611249
C	-2.694372	-0.343577	-1.339152
C	-3.167681	0.723396	-0.593227
C	0.213915	-2.706279	1.220763
H	3.093942	1.269805	1.916712
H	4.740448	0.883422	1.435646
H	1.517689	-0.899190	-3.613805
H	0.698293	0.520430	-2.968977
H	-1.217464	-1.882073	-1.447617
H	3.074855	3.216730	0.335939
H	4.430277	3.317960	1.454179
H	4.708784	2.793322	-0.204708
H	2.631302	1.126932	-4.432258
H	2.888848	1.725754	-2.800107
H	3.735976	0.271721	-3.358359
H	-2.965379	1.916299	1.187219
H	-3.160960	-0.618740	-2.274454
H	1.119632	-3.211373	1.529503

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	1.724892
Cl2	C19	1.726805
Cl3	C20	1.717880
P4	O5	1.619573
P4	O7	1.582117
P4	O6	1.582070
P4	O8	1.477592
O5	C10	1.378464
O6	C11	1.450493
O7	C12	1.448169
C9	C10	1.473666
C9	C14	1.390566
C9	C13	1.391904
C10	C20	1.326451
C11	C15	1.507677
C11	H21	1.091969
C11	H22	1.088223
C12	C16	1.508119
C12	H23	1.087868
C12	H24	1.090847
C13	C17	1.383132
C14	C18	1.384507
C14	H25	1.081915
C15	H27	1.090421
C15	H26	1.089167
C15	H28	1.090207
C16	H29	1.090187
C16	H31	1.089687
C16	H30	1.090489
C17	H32	1.081065
C17	C19	1.386607
C18	C19	1.385228
C18	H33	1.080837
C20	H34	1.082018

Solvation input


CPCM Dielectric	-0.02918823Eh
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	-2488.78745316	Eh
Nuclear Repulsion	2301.74738052	Eh
Electronic Energy	-4790.53483368	Eh
One Electron Energy	-8008.45083931	Eh
Two Electron Energy	3217.91600563	Eh
Potential Energy	-4971.50548176	Eh
Kinetic Energy	2482.71802859	Eh
Virial Ratio	2.00244467
Dispersion correction	-0.020050452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.49584	-30.20272	1.29312
y	11.25520	-11.66889	-0.41369
z	-16.19136	15.16875	-1.02261
μ [Debye]			4.32034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78745316	Eh
Final Single Point Energy	-2488.80750361
CPCM Dielectric	-0.02918823	Eh
Nuclear Repulsion	2301.74738052	Eh
Dispersion correction	-0.020050452	Eh

Report data

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