Chlorfenvinphos_CONF500_water

Title:	Chlorfenvinphos_CONF500_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385863
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_CONF500_water
Cl	-2.125672	2.499160	-0.217927
Cl	-4.295287	-1.395563	2.732999
Cl	-1.264933	0.540674	-2.900282
P	2.799373	0.088492	-0.379736
O	1.370786	0.733389	0.039862
O	3.627640	0.330899	0.939091
O	2.459189	-1.457554	-0.459329
O	3.456004	0.678766	-1.562137
C	-0.917786	0.099685	0.152750
C	0.208274	0.559664	-0.679261
C	3.222071	-0.121245	2.254461
C	2.836307	-2.318345	-1.560488
C	-2.029030	0.897460	0.415111
C	-0.866753	-1.164524	0.735838
C	2.691190	1.026719	3.072785
C	1.760433	-2.358680	-2.612941
C	-3.074564	0.447001	1.206067
C	-1.896503	-1.637335	1.527958
C	-2.995947	-0.823371	1.749910
C	0.162429	0.800978	-1.983854
H	2.486898	-0.923361	2.177195
H	4.119183	-0.540330	2.705577
H	3.790677	-1.998082	-1.977650
H	2.981101	-3.299145	-1.112048
H	-0.010749	-1.800517	0.555721
H	1.768880	1.432229	2.661154
H	2.476930	0.670026	4.079941
H	3.421675	1.830393	3.154168
H	0.796801	-2.640881	-2.189030
H	1.651896	-1.401546	-3.122299
H	2.027528	-3.105578	-3.361109
H	-3.929058	1.080886	1.397795
H	-1.839798	-2.626057	1.960814
H	1.003158	1.168871	-2.555719

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	1.724969
Cl2	C19	1.726891
Cl3	C20	1.716089
P4	O8	1.475690
P4	O6	1.576100
P4	O7	1.585029
P4	O5	1.622595
O5	C10	1.377952
O6	C11	1.448834
O7	C12	1.447664
C9	C14	1.393133
C9	C13	1.392890
C9	C10	1.473714
C10	C20	1.327515
C11	C15	1.506423
C11	H21	1.090798
C11	H22	1.088094
C12	H24	1.088133
C12	H23	1.089686
C12	C16	1.505586
C13	C17	1.386242
C14	C18	1.382530
C14	H25	1.081514
C15	H26	1.088363
C15	H28	1.089093
C15	H27	1.089725
C16	H30	1.089647
C16	H31	1.090391
C16	H29	1.089920
C17	H32	1.081078
C17	C19	1.384121
C18	C19	1.385849
C18	H33	1.080810
C20	H34	1.081296

Solvation input


CPCM Dielectric	-0.03050689Eh
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	-2488.78820410	Eh
Nuclear Repulsion	2275.45791393	Eh
Electronic Energy	-4764.24611802	Eh
One Electron Energy	-7954.13428036	Eh
Two Electron Energy	3189.88816234	Eh
Potential Energy	-4971.49724934	Eh
Kinetic Energy	2482.70904524	Eh
Virial Ratio	2.00244860
Dispersion correction	-0.020145523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.46346	-27.51313	-0.04967
y	-13.64209	11.36432	-2.27777
z	4.62977	-3.23429	1.39548
μ [Debye]			6.79096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.7882041	Eh
Final Single Point Energy	-2488.80834962
CPCM Dielectric	-0.03050689	Eh
Nuclear Repulsion	2275.45791393	Eh
Dispersion correction	-0.020145523	Eh

Report data

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