Chlorfenvinphos_CONF408_water

Title:	Chlorfenvinphos_CONF408_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385872
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_CONF408_water
Cl	-1.212398	1.349679	1.733888
Cl	-4.706858	0.501956	-2.228121
Cl	-1.187022	-1.872462	3.104634
P	2.075245	0.097204	-0.113955
O	1.239518	-1.277989	0.064866
O	3.222236	-0.385867	-1.088980
O	1.118323	0.935533	-1.053685
O	2.481523	0.720497	1.162993
C	-1.124040	-0.841206	0.145789
C	0.096152	-1.278386	0.846572
C	4.460065	-0.939412	-0.574373
C	1.186863	2.378143	-1.138326
C	-1.787731	0.341820	0.456795
C	-1.589001	-1.592593	-0.929622
C	5.502908	0.134759	-0.397002
C	2.423019	2.852537	-1.861458
C	-2.895027	0.762633	-0.262486
C	-2.691883	-1.196938	-1.664064
C	-3.333755	-0.017906	-1.318803
C	0.188069	-1.723902	2.090750
H	4.279344	-1.474931	0.359678
H	4.773148	-1.671658	-1.316433
H	0.286272	2.660334	-1.679834
H	1.122523	2.804140	-0.136689
H	-1.078860	-2.509609	-1.195210
H	5.217009	0.857173	0.366633
H	6.438389	-0.329090	-0.083977
H	5.691148	0.666056	-1.329838
H	3.335158	2.653776	-1.297113
H	2.512812	2.394454	-2.846105
H	2.353881	3.931561	-2.000620
H	-3.396171	1.686370	-0.008694
H	-3.039689	-1.798137	-2.492172
H	1.124509	-2.038666	2.532074

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	1.725617
Cl2	C19	1.727000
Cl3	C20	1.714907
P4	O5	1.619127
P4	O6	1.581019
P4	O8	1.477888
P4	O7	1.581641
O5	C10	1.385045
O6	C11	1.450329
O7	C12	1.446715
C9	C10	1.473462
C9	C14	1.391862
C9	C13	1.391676
C10	C20	1.324731
C11	H22	1.088512
C11	C15	1.507589
C11	H21	1.091738
C12	C16	1.508659
C12	H24	1.090362
C12	H23	1.088084
C13	C17	1.385840
C14	H25	1.082451
C14	C18	1.382858
C15	H28	1.089905
C15	H27	1.090076
C15	H26	1.089385
C16	H29	1.090866
C16	H30	1.089694
C16	H31	1.090155
C17	C19	1.384749
C17	H32	1.081132
C18	C19	1.386117
C18	H33	1.080820
C20	H34	1.082018

Solvation input


CPCM Dielectric	-0.03031745Eh
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	-2488.78873236	Eh
Nuclear Repulsion	2296.77491729	Eh
Electronic Energy	-4785.56364964	Eh
One Electron Energy	-7998.36083929	Eh
Two Electron Energy	3212.79718964	Eh
Potential Energy	-4971.51831332	Eh
Kinetic Energy	2482.72958096	Eh
Virial Ratio	2.00244052
Dispersion correction	-0.019948003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.13427	-35.17868	0.95560
y	7.36717	-7.70366	-0.33649
z	-14.03607	12.50228	-1.53379
μ [Debye]			4.67229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78873236	Eh
Final Single Point Energy	-2488.80868036
CPCM Dielectric	-0.03031745	Eh
Nuclear Repulsion	2296.77491729	Eh
Dispersion correction	-0.019948003	Eh

Report data

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