Chlorfenvinphos_CONF561_water

Title:	Chlorfenvinphos_CONF561_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385855
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_CONF561_water
Cl	0.190935	-0.541829	2.137615
Cl	-3.814408	2.840071	1.087861
Cl	-1.152611	-3.315293	0.592178
P	2.122399	0.022468	-1.480968
O	0.873208	-0.951875	-1.802783
O	1.529630	1.352854	-0.854035
O	2.766651	-0.694742	-0.230771
O	2.932182	0.187183	-2.704023
C	-0.944295	-0.335363	-0.316455
C	-0.014436	-1.360807	-0.822517
C	0.982534	2.395768	-1.697249
C	3.666068	-0.022501	0.684875
C	-0.944857	0.097558	1.007201
C	-1.842543	0.258434	-1.200379
C	0.398182	3.459383	-0.806855
C	4.262775	-1.059587	1.598716
C	-1.830409	1.066023	1.453112
C	-2.734655	1.229538	-0.782653
C	-2.719124	1.620420	0.546753
C	-0.013078	-2.647001	-0.502248
H	1.779795	2.800753	-2.322040
H	0.215905	1.972276	-2.349843
H	4.443626	0.495401	0.120114
H	3.101386	0.716993	1.254201
H	-1.851657	-0.053761	-2.236521
H	-0.018419	4.251397	-1.429210
H	-0.405801	3.067196	-0.184164
H	1.156970	3.904367	-0.162496
H	3.492796	-1.576586	2.172413
H	4.847183	-1.796303	1.046583
H	4.929428	-0.564492	2.305793
H	-1.814880	1.390081	2.484626
H	-3.428790	1.670359	-1.484897
H	0.687877	-3.354117	-0.926188

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	1.725304
Cl2	C19	1.726266
Cl3	C20	1.715493
P4	O6	1.585669
P4	O8	1.476057
P4	O7	1.578747
P4	O5	1.616597
O5	C10	1.384218
O6	C11	1.448445
O7	C12	1.448885
C9	C13	1.392654
C9	C10	1.473863
C9	C14	1.393114
C10	C20	1.325469
C11	C15	1.505173
C11	H21	1.090872
C11	H22	1.092220
C12	C16	1.505560
C12	H24	1.090802
C12	H23	1.091684
C13	C17	1.385988
C14	H25	1.082192
C14	C18	1.383258
C15	H28	1.090398
C15	H27	1.089928
C15	H26	1.090031
C16	H30	1.090474
C16	H31	1.090643
C16	H29	1.090543
C17	C19	1.385156
C17	H32	1.081331
C18	H33	1.081339
C18	C19	1.385767
C20	H34	1.082163

Solvation input


CPCM Dielectric	-0.03269735Eh
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	-2488.79037392	Eh
Nuclear Repulsion	2348.58714690	Eh
Electronic Energy	-4837.37752082	Eh
One Electron Energy	-8100.54214551	Eh
Two Electron Energy	3263.16462469	Eh
Potential Energy	-4971.49129547	Eh
Kinetic Energy	2482.70092155	Eh
Virial Ratio	2.00245275
Dispersion correction	-0.022326675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.19279	-20.76684	-0.57405
y	12.72174	-11.55460	1.16713
z	-5.21850	6.13366	0.91516
μ [Debye]			4.04238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.79037392	Eh
Final Single Point Energy	-2488.8127006
CPCM Dielectric	-0.03269735	Eh
Nuclear Repulsion	2348.5871469	Eh
Dispersion correction	-0.022326675	Eh

Report data

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