Chlorfenvinphos_CONF51_water

Title:	Chlorfenvinphos_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385862
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_CONF51_water
Cl	0.134149	-0.278117	2.514711
Cl	-3.961498	2.650247	0.681044
Cl	-1.782469	-3.680372	0.104868
P	1.714465	-0.038887	-1.216680
O	1.329082	-1.325099	-0.303025
O	1.536537	1.157865	-0.196535
O	3.262288	-0.261516	-1.419212
O	0.969013	0.039899	-2.488330
C	-0.986634	-0.673175	0.091326
C	0.020224	-1.724847	-0.143035
C	1.013536	2.452452	-0.563817
C	4.301929	0.087708	-0.477224
C	-0.996456	0.079513	1.262386
C	-1.926509	-0.379137	-0.890939
C	2.045146	3.291292	-1.275000
C	4.270473	-0.742249	0.782332
C	-1.904927	1.105848	1.456898
C	-2.851017	0.636211	-0.720028
C	-2.823728	1.371655	0.453807
C	-0.222408	-3.027730	-0.195079
H	0.114185	2.326737	-1.168648
H	0.720346	2.910050	0.379309
H	5.226770	-0.083243	-1.024098
H	4.241708	1.153400	-0.252743
H	-1.930874	-0.952919	-1.807822
H	2.953085	3.394011	-0.680562
H	2.308113	2.875392	-2.248283
H	1.639486	4.289595	-1.440443
H	3.408893	-0.518513	1.411591
H	4.278377	-1.809319	0.560508
H	5.165463	-0.518335	1.363513
H	-1.898918	1.681798	2.371776
H	-3.573079	0.852694	-1.494516
H	0.551176	-3.756209	-0.399459

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	1.724669
Cl2	C19	1.726544
Cl3	C20	1.717469
P4	O8	1.476144
P4	O7	1.576813
P4	O5	1.624077
P4	O6	1.582583
O5	C10	1.377862
O6	C11	1.443739
O7	C12	1.445736
C9	C13	1.392127
C9	C10	1.474687
C9	C14	1.390923
C10	C20	1.326304
C11	C15	1.507864
C11	H21	1.091081
C11	H22	1.088505
C12	H24	1.090742
C12	H23	1.087946
C12	C16	1.508741
C13	C17	1.384384
C14	H25	1.081628
C14	C18	1.383784
C15	H26	1.090074
C15	H27	1.090598
C15	H28	1.090202
C16	H30	1.089911
C16	H31	1.090374
C16	H29	1.090112
C17	C19	1.386016
C17	H32	1.081090
C18	C19	1.385464
C18	H33	1.080773
C20	H34	1.082074

Solvation input


CPCM Dielectric	-0.03056903Eh
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	-2488.78796917	Eh
Nuclear Repulsion	2336.12535211	Eh
Electronic Energy	-4824.91332129	Eh
One Electron Energy	-8076.29411030	Eh
Two Electron Energy	3251.38078901	Eh
Potential Energy	-4971.50885630	Eh
Kinetic Energy	2482.72088713	Eh
Virial Ratio	2.00244372
Dispersion correction	-0.022083786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.09302	-26.88500	1.20802
y	13.17638	-11.89718	1.27919
z	-7.60411	8.61717	1.01306
μ [Debye]			5.16050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78796917	Eh
Final Single Point Energy	-2488.81005296
CPCM Dielectric	-0.03056903	Eh
Nuclear Repulsion	2336.12535211	Eh
Dispersion correction	-0.022083786	Eh

Report data

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