Chlorfenvinphos_CONF31_water

Title:	Chlorfenvinphos_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385892
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_CONF31_water
Cl	-1.107503	1.838319	1.912867
Cl	-4.213429	0.277053	-2.163462
Cl	-0.651109	-2.750376	2.655121
P	2.181298	0.689927	-0.122008
O	1.539835	0.201672	1.280010
O	2.056064	-0.548448	-1.109235
O	1.076746	1.696842	-0.629823
O	3.542804	1.221819	0.092110
C	-0.701783	-0.456921	0.553863
C	0.484763	-0.681997	1.397191
C	3.136018	-1.496889	-1.289870
C	1.276767	2.622857	-1.722813
C	-1.485115	0.685829	0.686394
C	-1.044378	-1.379511	-0.429372
C	3.367532	-2.362109	-0.076927
C	1.096112	1.966961	-3.068291
C	-2.571073	0.922549	-0.138158
C	-2.126389	-1.170567	-1.266375
C	-2.872984	-0.013688	-1.114597
C	0.619397	-1.651664	2.292948
H	2.827305	-2.100415	-2.140654
H	4.041132	-0.957730	-1.570934
H	0.525492	3.394228	-1.565304
H	2.259316	3.088338	-1.632406
H	-0.444437	-2.271289	-0.551396
H	3.728315	-1.790657	0.778835
H	2.464386	-2.899532	0.212113
H	4.131769	-3.100741	-0.320647
H	1.104368	2.741081	-3.835929
H	1.896541	1.265033	-3.299990
H	0.140778	1.445791	-3.132182
H	-3.168675	1.815883	-0.020896
H	-2.372309	-1.894737	-2.030142
H	1.525104	-1.794830	2.866739

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	1.724836
Cl2	C19	1.726685
Cl3	C20	1.718291
P4	O6	1.588670
P4	O8	1.477313
P4	O5	1.617258
P4	O7	1.578540
O5	C10	1.381224
O6	C11	1.448610
O7	C12	1.446423
C9	C10	1.473008
C9	C14	1.391149
C9	C13	1.391780
C10	C20	1.326937
C11	C15	1.507791
C11	H22	1.090376
C11	H21	1.087833
C12	C16	1.507696
C12	H24	1.090985
C12	H23	1.088226
C13	C17	1.383917
C14	H25	1.081706
C14	C18	1.383828
C15	H27	1.089973
C15	H26	1.090436
C15	H28	1.090429
C16	H29	1.090228
C16	H30	1.089529
C16	H31	1.090121
C17	C19	1.386046
C17	H32	1.081168
C18	C19	1.385211
C18	H33	1.080851
C20	H34	1.081683

Solvation input


CPCM Dielectric	-0.03178620Eh
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	-2488.78759955	Eh
Nuclear Repulsion	2343.22808646	Eh
Electronic Energy	-4832.01568601	Eh
One Electron Energy	-8090.33848106	Eh
Two Electron Energy	3258.32279506	Eh
Potential Energy	-4971.49970499	Eh
Kinetic Energy	2482.71210544	Eh
Virial Ratio	2.00244712
Dispersion correction	-0.022081303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.78070	-24.00670	-0.22600
y	-2.61276	1.41284	-1.19992
z	-18.57102	16.74067	-1.83035
μ [Debye]			5.59258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78759955	Eh
Final Single Point Energy	-2488.80968085
CPCM Dielectric	-0.0317862	Eh
Nuclear Repulsion	2343.22808646	Eh
Dispersion correction	-0.022081303	Eh

Report data

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