Chlorfenvinphos_CONF422_water

Title:	Chlorfenvinphos_CONF422_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385870
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_CONF422_water
Cl	0.074817	0.054436	2.798243
Cl	-3.886971	2.756336	0.417381
Cl	-1.817839	-3.675567	0.599413
P	1.836959	-0.296925	-0.803064
O	1.353407	-1.379017	0.300785
O	1.656455	1.115007	-0.105446
O	3.380236	-0.611330	-0.680657
O	1.171368	-0.444654	-2.115210
C	-0.969984	-0.671816	0.414327
C	0.027173	-1.755563	0.363983
C	0.864453	2.187703	-0.665354
C	4.395543	0.244391	-1.256838
C	-1.005946	0.239390	1.466942
C	-1.867832	-0.501264	-0.635194
C	1.669485	3.018715	-1.631154
C	4.454909	0.149142	-2.761535
C	-1.902621	1.293872	1.483316
C	-2.777152	0.541369	-0.642014
C	-2.776937	1.433912	0.417714
C	-0.229468	-3.056390	0.394350
H	-0.031857	1.787534	-1.140940
H	0.549597	2.780220	0.191662
H	4.235242	1.273535	-0.930073
H	5.326016	-0.102387	-0.812360
H	-1.846966	-1.191897	-1.467462
H	1.056901	3.851906	-1.977197
H	2.559842	3.432884	-1.158056
H	1.972681	2.443972	-2.507084
H	4.559842	-0.884013	-3.092067
H	3.580036	0.584691	-3.243219
H	5.328839	0.700387	-3.109463
H	-1.915998	1.991344	2.309272
H	-3.462611	0.660317	-1.469096
H	0.549788	-3.803482	0.319536

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	1.724708
Cl2	C19	1.726552
Cl3	C20	1.717077
P4	O7	1.579727
P4	O5	1.619638
P4	O8	1.478703
P4	O6	1.585183
O5	C10	1.380101
O6	C11	1.446181
O7	C12	1.447443
C9	C13	1.392691
C9	C10	1.473555
C9	C14	1.391658
C10	C20	1.326249
C11	C15	1.507125
C11	H21	1.090729
C11	H22	1.088433
C12	H24	1.087932
C12	C16	1.508877
C12	H23	1.091609
C13	C17	1.384278
C14	H25	1.081702
C14	C18	1.383471
C15	H27	1.089997
C15	H28	1.090647
C15	H26	1.090510
C16	H30	1.089553
C16	H29	1.089803
C16	H31	1.090265
C17	H32	1.081133
C17	C19	1.385477
C18	H33	1.080772
C18	C19	1.385517
C20	H34	1.082120

Solvation input


CPCM Dielectric	-0.03005714Eh
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	-2488.78817451	Eh
Nuclear Repulsion	2322.55756726	Eh
Electronic Energy	-4811.34574177	Eh
One Electron Energy	-8049.26751362	Eh
Two Electron Energy	3237.92177185	Eh
Potential Energy	-4971.51376382	Eh
Kinetic Energy	2482.72558931	Eh
Virial Ratio	2.00244191
Dispersion correction	-0.021874415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.11151	-26.21951	0.89200
y	14.32145	-12.74981	1.57164
z	-21.72952	21.35610	-0.37342
μ [Debye]			4.69040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78817451	Eh
Final Single Point Energy	-2488.81004893
CPCM Dielectric	-0.03005714	Eh
Nuclear Repulsion	2322.55756726	Eh
Dispersion correction	-0.021874415	Eh

Report data

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