Chlorfenvinphos_CONF155_water

Title:	Chlorfenvinphos_CONF155_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385928
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_CONF155_water
Cl	-1.090064	0.883627	2.540850
Cl	-4.572047	1.437819	-1.491482
Cl	-1.253248	-3.553440	1.383098
P	1.858478	0.408914	-0.111388
O	1.324806	-0.621103	1.018810
O	3.406911	0.392686	0.203693
O	1.716942	-0.473160	-1.418980
O	1.204361	1.733968	-0.123972
C	-1.018837	-0.645340	0.318764
C	0.149918	-1.331525	0.897950
C	4.087140	1.450264	0.920634
C	1.473930	0.122088	-2.715107
C	-1.653874	0.399256	0.984767
C	-1.510405	-1.031959	-0.923892
C	5.095631	2.106710	0.015262
C	2.666010	0.891381	-3.227016
C	-2.747553	1.048939	0.439390
C	-2.600851	-0.398667	-1.493524
C	-3.206803	0.637697	-0.801679
C	0.161663	-2.579822	1.346431
H	3.370856	2.178768	1.299605
H	4.569226	0.979698	1.775647
H	1.246960	-0.720768	-3.364086
H	0.585194	0.752054	-2.662156
H	-1.027440	-1.839908	-1.457042
H	5.816463	1.386203	-0.369684
H	4.614346	2.604560	-0.826055
H	5.645087	2.859305	0.580797
H	2.871765	1.781013	-2.630859
H	3.561329	0.271159	-3.251811
H	2.459120	1.221835	-4.245152
H	-3.232512	1.854465	0.972993
H	-2.968722	-0.711273	-2.460606
H	1.051954	-3.046565	1.746644

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	1.724497
Cl2	C19	1.726243
Cl3	C20	1.717920
P4	O6	1.580248
P4	O5	1.619595
P4	O7	1.583630
P4	O8	1.477767
O5	C10	1.378285
O6	C11	1.447476
O7	C12	1.446831
C9	C10	1.473871
C9	C14	1.391153
C9	C13	1.392125
C10	C20	1.326468
C11	C15	1.505880
C11	H21	1.089679
C11	H22	1.088525
C12	H23	1.087702
C12	C16	1.508283
C12	H24	1.090648
C13	C17	1.384073
C14	C18	1.383695
C14	H25	1.081797
C15	H28	1.090014
C15	H27	1.089635
C15	H26	1.089455
C16	H31	1.090231
C16	H30	1.089443
C16	H29	1.090497
C17	H32	1.081106
C17	C19	1.385743
C18	C19	1.385597
C18	H33	1.080879
C20	H34	1.081960

Solvation input


CPCM Dielectric	-0.03012870Eh
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	-2488.78784672	Eh
Nuclear Repulsion	2290.77354693	Eh
Electronic Energy	-4779.56139366	Eh
One Electron Energy	-7986.31801612	Eh
Two Electron Energy	3206.75662247	Eh
Potential Energy	-4971.51279086	Eh
Kinetic Energy	2482.72494413	Eh
Virial Ratio	2.00244204
Dispersion correction	-0.020084414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.12151	-33.72172	1.39979
y	10.20901	-10.62199	-0.41298
z	-17.41149	16.09473	-1.31677
μ [Debye]			4.99632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78784672	Eh
Final Single Point Energy	-2488.80793114
CPCM Dielectric	-0.0301287	Eh
Nuclear Repulsion	2290.77354693	Eh
Dispersion correction	-0.020084414	Eh

Report data

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