Chlorfenvinphos_CONF385_water

Title:	Chlorfenvinphos_CONF385_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385881
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_CONF385_water
Cl	0.085974	-0.136825	2.751321
Cl	-4.075096	2.559858	0.728096
Cl	-1.589053	-3.661990	0.158507
P	1.870335	0.015028	-0.948348
O	1.440562	-1.160926	0.080141
O	1.620725	1.293264	-0.055838
O	3.444892	-0.134427	-0.955399
O	1.183882	-0.048803	-2.256410
C	-0.920810	-0.618489	0.291381
C	0.140043	-1.625056	0.112808
C	1.663056	2.636110	-0.592684
C	4.103848	-0.996387	-1.917299
C	-1.014533	0.143440	1.453019
C	-1.833989	-0.378675	-0.730251
C	0.694574	3.484108	0.187892
C	4.572136	-0.202669	-3.108541
C	-1.983608	1.120058	1.604112
C	-2.813191	0.590734	-0.605825
C	-2.870866	1.334304	0.561528
C	-0.039820	-2.934515	0.006726
H	2.684441	3.004854	-0.496688
H	1.401477	2.626387	-1.651788
H	4.941734	-1.437909	-1.381966
H	3.441642	-1.809106	-2.219211
H	-1.773141	-0.957109	-1.642044
H	0.753874	4.512035	-0.169310
H	-0.331799	3.140568	0.056782
H	0.930635	3.485781	1.252120
H	5.245543	0.600417	-2.811421
H	5.116195	-0.862165	-3.784649
H	3.736872	0.226470	-3.660724
H	-2.042768	1.701303	2.513523
H	-3.512465	0.766216	-1.410845
H	0.777909	-3.625418	-0.150112

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	1.726238
Cl3	C20	1.718249
P4	O6	1.578850
P4	O7	1.581650
P4	O5	1.620297
P4	O8	1.478620
O5	C10	1.381243
O6	C11	1.446800
O7	C12	1.449983
C9	C13	1.392380
C9	C14	1.391093
C9	C10	1.473253
C10	C20	1.326004
C11	H21	1.090144
C11	H22	1.090972
C11	C15	1.505442
C12	H23	1.087923
C12	C16	1.506101
C12	H24	1.090954
C13	C17	1.384095
C14	C18	1.383500
C14	H25	1.081506
C15	H26	1.089837
C15	H27	1.090253
C15	H28	1.090096
C16	H30	1.089980
C16	H31	1.089372
C16	H29	1.089360
C17	C19	1.385680
C17	H32	1.080914
C18	C19	1.385257
C18	H33	1.080664
C20	H34	1.081955

Solvation input


CPCM Dielectric	-0.02859903Eh
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	-2488.78970360	Eh
Nuclear Repulsion	2305.02242797	Eh
Electronic Energy	-4793.81213157	Eh
One Electron Energy	-8014.72016906	Eh
Two Electron Energy	3220.90803750	Eh
Potential Energy	-4971.52479249	Eh
Kinetic Energy	2482.73508889	Eh
Virial Ratio	2.00243869
Dispersion correction	-0.020646098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.95328	-24.75171	1.20158
y	12.36740	-11.81565	0.55175
z	-18.67833	18.12290	-0.55543
μ [Debye]			3.64525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.7897036	Eh
Final Single Point Energy	-2488.8103497
CPCM Dielectric	-0.02859903	Eh
Nuclear Repulsion	2305.02242797	Eh
Dispersion correction	-0.020646098	Eh

Report data

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