Chlorfenvinphos_CONF28_water

Title:	Chlorfenvinphos_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385900
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_CONF28_water
Cl	-0.242738	-0.178848	2.728658
Cl	-4.020203	2.621258	0.177676
Cl	-1.478397	-3.432936	1.136679
P	1.853168	0.160327	-0.950757
O	1.417708	-1.304236	-0.416866
O	1.717708	1.036294	0.358615
O	3.414044	-0.054728	-1.093055
O	1.145256	0.628680	-2.160871
C	-0.873074	-0.595768	0.132635
C	0.178634	-1.632799	0.086650
C	1.268255	2.409721	0.328269
C	4.032825	-0.317659	-2.375074
C	-1.136779	0.133139	1.289223
C	-1.620866	-0.316700	-1.006770
C	2.325455	3.340401	-0.210443
C	3.720224	-1.696836	-2.898777
C	-2.103487	1.124209	1.316459
C	-2.595995	0.664996	-1.005646
C	-2.820852	1.379825	0.159338
C	0.014607	-2.886919	0.484475
H	0.344194	2.479477	-0.247727
H	1.033150	2.643703	1.364714
H	3.733935	0.453754	-3.085780
H	5.098990	-0.204900	-2.190231
H	-1.440455	-0.882354	-1.910833
H	2.534351	3.156681	-1.264915
H	1.972314	4.367763	-0.119273
H	3.255616	3.255158	0.350986
H	2.666201	-1.813327	-3.152330
H	4.295123	-1.862625	-3.810220
H	3.997913	-2.470520	-2.183574
H	-2.289589	1.684704	2.221958
H	-3.166770	0.866551	-1.901028
H	0.797115	-3.632035	0.428572

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	1.722968
Cl2	C19	1.726249
Cl3	C20	1.718303
P4	O8	1.478131
P4	O6	1.581178
P4	O7	1.582034
P4	O5	1.618521
O5	C10	1.377239
O6	C11	1.445417
O7	C12	1.447617
C9	C13	1.392315
C9	C10	1.477714
C9	C14	1.391156
C10	C20	1.325891
C11	C15	1.507995
C11	H22	1.088228
C11	H21	1.091112
C12	H24	1.087929
C12	C16	1.508016
C12	H23	1.090649
C13	C17	1.384733
C14	H25	1.081593
C14	C18	1.383692
C15	H27	1.090180
C15	H26	1.090551
C15	H28	1.089802
C16	H29	1.090332
C16	H30	1.090286
C16	H31	1.089593
C17	H32	1.081072
C17	C19	1.385237
C18	C19	1.385182
C18	H33	1.080795
C20	H34	1.081962

Solvation input


CPCM Dielectric	-0.02750873Eh
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	-2488.78627330	Eh
Nuclear Repulsion	2326.75629010	Eh
Electronic Energy	-4815.54256340	Eh
One Electron Energy	-8057.90010138	Eh
Two Electron Energy	3242.35753798	Eh
Potential Energy	-4971.50974619	Eh
Kinetic Energy	2482.72347288	Eh
Virial Ratio	2.00244200
Dispersion correction	-0.021319200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.47768	-26.46375	1.01394
y	8.68646	-8.22205	0.46441
z	-19.18673	18.69250	-0.49423
μ [Debye]			3.10059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.7862733	Eh
Final Single Point Energy	-2488.8075925
CPCM Dielectric	-0.02750873	Eh
Nuclear Repulsion	2326.7562901	Eh
Dispersion correction	-0.021319200	Eh

Report data

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