Chlorfenvinphos_CONF141_water

Title:	Chlorfenvinphos_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385931
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_CONF141_water
Cl	-1.087901	1.970783	1.662409
Cl	-4.140651	0.103741	-2.316204
Cl	-0.653354	-2.637929	2.771778
P	2.208463	0.632017	-0.159519
O	1.513568	0.258501	1.250401
O	2.312068	-0.721480	-0.980473
O	1.043727	1.401899	-0.895828
O	3.463452	1.364384	0.093665
C	-0.706880	-0.458249	0.538948
C	0.469684	-0.628678	1.408297
C	3.501714	-1.544813	-0.976274
C	1.249405	2.178645	-2.095738
C	-1.468909	0.707117	0.552655
C	-1.043707	-1.453686	-0.372021
C	3.708039	-2.264596	0.332792
C	0.044087	3.062811	-2.277021
C	-2.531772	0.888909	-0.313913
C	-2.103781	-1.300017	-1.248425
C	-2.831484	-0.122035	-1.213163
C	0.606930	-1.548726	2.355361
H	3.346812	-2.253638	-1.787067
H	4.366108	-0.930163	-1.230947
H	2.159375	2.772708	-1.998091
H	1.372779	1.498455	-2.940001
H	-0.455576	-2.360977	-0.406290
H	3.927171	-1.578813	1.152020
H	2.840699	-2.868084	0.599867
H	4.562839	-2.933991	0.231708
H	-0.085265	3.735681	-1.429254
H	0.178679	3.670194	-3.171776
H	-0.867291	2.477847	-2.403227
H	-3.108458	1.803000	-0.293114
H	-2.346835	-2.082328	-1.953367
H	1.510079	-1.645782	2.943503

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	1.724405
Cl2	C19	1.726729
Cl3	C20	1.716998
P4	O6	1.586396
P4	O7	1.578442
P4	O8	1.474944
P4	O5	1.615632
O5	C10	1.379026
O6	C11	1.446773
O7	C12	1.444099
C9	C14	1.390759
C9	C10	1.472792
C9	C13	1.392463
C10	C20	1.327500
C11	C15	1.508082
C11	H22	1.090793
C11	H21	1.088032
C12	H24	1.091173
C12	H23	1.091096
C12	C16	1.505790
C13	C17	1.383353
C14	C18	1.384000
C14	H25	1.081781
C15	H27	1.089865
C15	H26	1.090620
C15	H28	1.090408
C16	H30	1.089778
C16	H29	1.090044
C16	H31	1.090285
C17	H32	1.081000
C17	C19	1.385816
C18	C19	1.385076
C18	H33	1.080754
C20	H34	1.082132

Solvation input


CPCM Dielectric	-0.03146805Eh
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	-2488.78860679	Eh
Nuclear Repulsion	2338.32110062	Eh
Electronic Energy	-4827.10970741	Eh
One Electron Energy	-8080.53485465	Eh
Two Electron Energy	3253.42514724	Eh
Potential Energy	-4971.52394246	Eh
Kinetic Energy	2482.73533566	Eh
Virial Ratio	2.00243815
Dispersion correction	-0.021950501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.42898	-22.46877	-0.03978
y	-0.56360	-0.86779	-1.43139
z	-14.81939	13.14023	-1.67916
μ [Debye]			5.60928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78860679	Eh
Final Single Point Energy	-2488.81055729
CPCM Dielectric	-0.03146805	Eh
Nuclear Repulsion	2338.32110062	Eh
Dispersion correction	-0.021950501	Eh

Report data

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