Chlorfenvinphos_CONF608_water

Title:	Chlorfenvinphos_CONF608_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385847
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_CONF608_water
Cl	-0.128797	-0.287107	2.783862
Cl	-4.385476	2.472623	1.058273
Cl	-1.481978	-3.453619	-0.155870
P	1.968776	-0.138071	-1.468182
O	1.348197	-0.716771	-0.080897
O	1.315230	1.267279	-1.753432
O	3.436175	0.201020	-0.996564
O	1.778642	-1.062887	-2.603194
C	-1.021622	-0.404285	0.240063
C	0.103129	-1.310740	-0.051422
C	1.616631	2.519142	-1.090529
C	4.363162	-0.832244	-0.578739
C	-1.207207	0.141341	1.506139
C	-1.902500	-0.037195	-0.771242
C	1.033746	2.610160	0.295732
C	5.759031	-0.394092	-0.930316
C	-2.238775	1.025072	1.773045
C	-2.941839	0.846131	-0.534691
C	-3.095854	1.368362	0.739569
C	0.013000	-2.615443	-0.264759
H	2.695556	2.672322	-1.081211
H	1.179971	3.275644	-1.739125
H	4.250762	-0.968530	0.497285
H	4.120334	-1.776198	-1.070291
H	-1.768778	-0.447850	-1.763446
H	1.486864	1.901246	0.987933
H	1.226830	3.611969	0.680444
H	-0.045497	2.461114	0.287558
H	5.882099	-0.274993	-2.006803
H	6.022205	0.542914	-0.439439
H	6.462822	-1.155760	-0.593807
H	-2.370598	1.435904	2.764356
H	-3.615960	1.120761	-1.333860
H	0.871364	-3.233934	-0.490639

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	1.726010
Cl2	C19	1.727452
Cl3	C20	1.717369
P4	O7	1.578184
P4	O6	1.575912
P4	O8	1.476377
P4	O5	1.626214
O5	C10	1.379805
O6	C11	1.448255
O7	C12	1.449661
C9	C13	1.391078
C9	C10	1.473665
C9	C14	1.390482
C10	C20	1.325098
C11	H22	1.087954
C11	H21	1.089784
C11	C15	1.506572
C12	H23	1.090429
C12	C16	1.504671
C12	H24	1.091622
C13	C17	1.384324
C14	H25	1.082122
C14	C18	1.384358
C15	H28	1.089517
C15	H26	1.089503
C15	H27	1.090370
C16	H31	1.090274
C16	H29	1.090025
C16	H30	1.090046
C17	C19	1.385823
C17	H32	1.081137
C18	C19	1.385707
C18	H33	1.080987
C20	H34	1.081823

Solvation input


CPCM Dielectric	-0.03201516Eh
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	-2488.78940960	Eh
Nuclear Repulsion	2285.60914633	Eh
Electronic Energy	-4774.39855593	Eh
One Electron Energy	-7974.96963285	Eh
Two Electron Energy	3200.57107691	Eh
Potential Energy	-4971.50085601	Eh
Kinetic Energy	2482.71144640	Eh
Virial Ratio	2.00244812
Dispersion correction	-0.020862015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.01455	-29.80752	1.20703
y	10.64781	-9.38346	1.26435
z	-8.61892	9.72107	1.10215
μ [Debye]			5.25251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.7894096	Eh
Final Single Point Energy	-2488.81027162
CPCM Dielectric	-0.03201516	Eh
Nuclear Repulsion	2285.60914633	Eh
Dispersion correction	-0.020862015	Eh

Report data

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