Chlorfenvinphos_CONF117_water

Title:	Chlorfenvinphos_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385935
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_CONF117_water
Cl	-0.998802	1.963562	1.735931
Cl	-4.391147	0.265078	-2.039468
Cl	-0.705372	-2.651604	2.748638
P	2.157136	0.491991	-0.303729
O	1.509420	0.160232	1.138367
O	2.120866	-0.860776	-1.132200
O	1.014284	1.349549	-0.976796
O	3.479706	1.120515	-0.122203
C	-0.777705	-0.451479	0.545584
C	0.436901	-0.681792	1.345785
C	3.259494	-1.748118	-1.218693
C	1.236836	2.133874	-2.172554
C	-1.494829	0.739034	0.628174
C	-1.211058	-1.420030	-0.353424
C	3.506645	-2.501595	0.063655
C	1.672039	3.535432	-1.828234
C	-2.610309	0.969889	-0.156912
C	-2.324512	-1.216546	-1.149709
C	-3.008720	-0.016923	-1.044572
C	0.580675	-1.615411	2.278305
H	3.012426	-2.431602	-2.028344
H	4.139387	-1.178330	-1.519807
H	1.959166	1.640126	-2.825544
H	0.277847	2.138128	-2.687579
H	-0.660653	-2.347492	-0.437997
H	2.622837	-3.055778	0.379485
H	4.309965	-3.219706	-0.102750
H	3.819590	-1.843793	0.875274
H	0.962631	4.013896	-1.152649
H	2.659440	3.553972	-1.368375
H	1.716343	4.129832	-2.740841
H	-3.155405	1.900293	-0.079020
H	-2.643892	-1.979712	-1.845279
H	1.506505	-1.757640	2.820288

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	1.724134
Cl2	C19	1.726397
Cl3	C20	1.717215
P4	O6	1.586713
P4	O8	1.475529
P4	O5	1.615314
P4	O7	1.579410
O5	C10	1.379247
O6	C11	1.446143
O7	C12	1.447250
C9	C10	1.472628
C9	C14	1.390720
C9	C13	1.392268
C10	C20	1.327369
C11	C15	1.507723
C11	H22	1.090660
C11	H21	1.087993
C12	C16	1.507423
C12	H23	1.091762
C12	H24	1.088544
C13	C17	1.383456
C14	H25	1.081797
C14	C18	1.383928
C15	H26	1.089947
C15	H28	1.090579
C15	H27	1.090274
C16	H30	1.089392
C16	H31	1.090012
C16	H29	1.090231
C17	C19	1.385810
C17	H32	1.081133
C18	C19	1.385023
C18	H33	1.080853
C20	H34	1.082190

Solvation input


CPCM Dielectric	-0.03131183Eh
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	-2488.78798172	Eh
Nuclear Repulsion	2326.02125702	Eh
Electronic Energy	-4814.80923873	Eh
One Electron Energy	-8056.08867980	Eh
Two Electron Energy	3241.27944106	Eh
Potential Energy	-4971.51997121	Eh
Kinetic Energy	2482.73198950	Eh
Virial Ratio	2.00243925
Dispersion correction	-0.021102562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.80219	-25.93921	-0.13702
y	-0.27495	-1.07295	-1.34790
z	-15.18835	13.51942	-1.66893
μ [Debye]			5.46395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78798172	Eh
Final Single Point Energy	-2488.80908428
CPCM Dielectric	-0.03131183	Eh
Nuclear Repulsion	2326.02125702	Eh
Dispersion correction	-0.021102562	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License