Chlorfenvinphos_CONF193_water

Title:	Chlorfenvinphos_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385915
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_CONF193_water
Cl	0.091679	-0.357456	2.749496
Cl	-3.955209	2.666191	0.977046
Cl	-1.699899	-3.590513	-0.142119
P	1.855138	0.078805	-0.926811
O	1.405609	-1.187574	-0.013285
O	1.595167	1.325246	0.008041
O	3.425813	-0.060429	-0.851495
O	1.222844	0.092138	-2.263214
C	-0.930935	-0.588412	0.258968
C	0.093524	-1.612920	-0.010435
C	0.965541	2.538601	-0.464813
C	4.103826	-1.127338	-1.563811
C	-0.991272	0.078877	1.479873
C	-1.832406	-0.225023	-0.736424
C	1.926408	3.392718	-1.251688
C	5.131111	-0.534155	-2.490917
C	-1.916785	1.080978	1.713290
C	-2.770602	0.771006	-0.528555
C	-2.797768	1.415438	0.697418
C	-0.129534	-2.901033	-0.234187
H	0.077655	2.291123	-1.048376
H	0.638114	3.048308	0.439128
H	4.564526	-1.764728	-0.809297
H	3.389908	-1.736213	-2.122482
H	-1.794634	-0.727151	-1.693618
H	1.436744	4.331541	-1.512219
H	2.817205	3.629340	-0.669690
H	2.232735	2.911429	-2.180935
H	5.653751	-1.340701	-3.005410
H	4.665863	0.100522	-3.245696
H	5.872240	0.051947	-1.947033
H	-1.951562	1.586883	2.667939
H	-3.461557	1.041600	-1.314250
H	0.666495	-3.598024	-0.459613

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	1.724851
Cl2	C19	1.726918
Cl3	C20	1.717529
P4	O6	1.579604
P4	O8	1.478495
P4	O7	1.578632
P4	O5	1.624907
O5	C10	1.379309
O6	C11	1.446461
O7	C12	1.450996
C9	C13	1.392668
C9	C10	1.473673
C9	C14	1.391225
C10	C20	1.326294
C11	C15	1.507300
C11	H21	1.090932
C11	H22	1.088172
C12	H23	1.089863
C12	C16	1.505558
C12	H24	1.092026
C13	C17	1.383931
C14	H25	1.081564
C14	C18	1.384014
C15	H26	1.090429
C15	H27	1.090060
C15	H28	1.090401
C16	H29	1.090125
C16	H31	1.090228
C16	H30	1.090395
C17	C19	1.385637
C17	H32	1.080974
C18	C19	1.385294
C18	H33	1.080720
C20	H34	1.081793

Solvation input


CPCM Dielectric	-0.02853595Eh
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	-2488.78931777	Eh
Nuclear Repulsion	2304.40719322	Eh
Electronic Energy	-4793.19651099	Eh
One Electron Energy	-8013.10771513	Eh
Two Electron Energy	3219.91120413	Eh
Potential Energy	-4971.51558403	Eh
Kinetic Energy	2482.72626625	Eh
Virial Ratio	2.00244209
Dispersion correction	-0.020641131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.78633	-28.00473	0.78160
y	10.93758	-10.59493	0.34265
z	-19.74327	19.39543	-0.34783
μ [Debye]			2.34245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78931777	Eh
Final Single Point Energy	-2488.80995891
CPCM Dielectric	-0.02853595	Eh
Nuclear Repulsion	2304.40719322	Eh
Dispersion correction	-0.020641131	Eh

Report data

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