Chlorfenvinphos_CONF34_water

Title:	Chlorfenvinphos_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385885
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_CONF34_water
Cl	0.054871	-0.211162	2.748227
Cl	-4.100748	2.523695	0.763932
Cl	-1.421789	-3.575563	-0.086178
P	1.964802	0.249311	-0.910927
O	1.538274	-0.998147	0.031264
O	1.742346	1.465239	0.073476
O	3.539478	0.092902	-0.937221
O	1.278448	0.290829	-2.219808
C	-0.842611	-0.531251	0.222011
C	0.252005	-1.496199	0.015066
C	1.634580	2.826970	-0.408912
C	4.210282	-0.646668	-1.985855
C	-0.997506	0.145314	1.428641
C	-1.730905	-0.249346	-0.811168
C	0.190019	3.223308	-0.575031
C	3.893281	-2.122396	-1.971691
C	-2.002692	1.078655	1.613726
C	-2.742784	0.680967	-0.654601
C	-2.860628	1.340638	0.557916
C	0.110197	-2.802636	-0.165068
H	2.125044	3.437051	0.347355
H	2.189498	2.948724	-1.340623
H	3.964420	-0.200616	-2.950347
H	5.268982	-0.478573	-1.800246
H	-1.625897	-0.764968	-1.756093
H	-0.308029	2.628756	-1.340705
H	-0.359528	3.122999	0.360937
H	0.141931	4.268879	-0.879909
H	4.527218	-2.616596	-2.708433
H	4.099265	-2.571627	-1.000468
H	2.858105	-2.330007	-2.245118
H	-2.110252	1.592183	2.558904
H	-3.420992	0.891522	-1.469319
H	0.949730	-3.461955	-0.343046

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	1.725074
Cl2	C19	1.726257
Cl3	C20	1.717737
P4	O6	1.580195
P4	O8	1.478504
P4	O7	1.582643
P4	O5	1.620432
O5	C10	1.379422
O6	C11	1.448662
O7	C12	1.447955
C9	C10	1.473816
C9	C13	1.392009
C9	C14	1.391401
C10	C20	1.326399
C11	H21	1.088436
C11	H22	1.091258
C11	C15	1.507128
C12	H23	1.090713
C12	H24	1.087912
C12	C16	1.509458
C13	C17	1.384117
C14	H25	1.081562
C14	C18	1.383436
C15	H28	1.090175
C15	H27	1.090000
C15	H26	1.089863
C16	H31	1.090621
C16	H29	1.090366
C16	H30	1.089730
C17	C19	1.385433
C17	H32	1.081037
C18	H33	1.080771
C18	C19	1.385370
C20	H34	1.082217

Solvation input


CPCM Dielectric	-0.02857558Eh
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	-2488.78946128	Eh
Nuclear Repulsion	2326.92896471	Eh
Electronic Energy	-4815.71842599	Eh
One Electron Energy	-8058.51558442	Eh
Two Electron Energy	3242.79715843	Eh
Potential Energy	-4971.51601049	Eh
Kinetic Energy	2482.72654921	Eh
Virial Ratio	2.00244204
Dispersion correction	-0.022057467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.77043	-21.69727	1.07316
y	7.54057	-7.07010	0.47047
z	-17.42433	16.86504	-0.55929
μ [Debye]			3.30025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78946128	Eh
Final Single Point Energy	-2488.81151874
CPCM Dielectric	-0.02857558	Eh
Nuclear Repulsion	2326.92896471	Eh
Dispersion correction	-0.022057467	Eh

Report data

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