Chlorfenvinphos_CONF269_water

Title:	Chlorfenvinphos_CONF269_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385903
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_CONF269_water
Cl	-1.226008	0.658355	2.470519
Cl	-4.436238	1.101221	-1.776690
Cl	-1.042317	-2.728154	2.646140
P	1.985052	0.270126	-0.427398
O	1.542461	-1.178958	0.142443
O	3.563778	0.197567	-0.338473
O	1.722201	0.053544	-1.971712
O	1.333063	1.415263	0.240075
C	-0.855260	-0.781604	0.200882
C	0.344972	-1.396571	0.793620
C	4.268033	0.623899	0.853877
C	1.878684	1.143124	-2.913679
C	-1.632406	0.160622	0.871841
C	-1.207531	-1.114417	-1.105281
C	4.738260	2.048688	0.717320
C	0.550928	1.790900	-3.208504
C	-2.736790	0.743116	0.271245
C	-2.303768	-0.545183	-1.726808
C	-3.060568	0.378798	-1.024765
C	0.380296	-2.219880	1.833295
H	3.638596	0.497585	1.736810
H	5.109034	-0.060309	0.950758
H	2.600348	1.873153	-2.540650
H	2.304859	0.691373	-3.807634
H	-0.618423	-1.844529	-1.644225
H	5.378564	2.173881	-0.155989
H	3.903376	2.744995	0.642028
H	5.319948	2.318130	1.599263
H	-0.159820	1.074506	-3.621724
H	0.116050	2.243039	-2.317040
H	0.698563	2.579870	-3.946707
H	-3.328237	1.473869	0.804849
H	-2.561699	-0.822904	-2.738965
H	1.302348	-2.640063	2.212472

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	1.722983
Cl2	C19	1.726196
Cl3	C20	1.715485
P4	O6	1.582892
P4	O7	1.581425
P4	O5	1.618780
P4	O8	1.477142
O5	C10	1.380350
O6	C11	1.448942
O7	C12	1.448783
C9	C13	1.393532
C9	C10	1.473119
C9	C14	1.393169
C10	C20	1.326654
C11	H21	1.091658
C11	H22	1.088489
C11	C15	1.506581
C12	H24	1.088513
C12	H23	1.092196
C12	C16	1.506477
C13	C17	1.385525
C14	H25	1.081930
C14	C18	1.382772
C15	H28	1.090313
C15	H27	1.089745
C15	H26	1.090106
C16	H31	1.090511
C16	H30	1.090072
C16	H29	1.090474
C17	C19	1.384631
C17	H32	1.080992
C18	H33	1.080796
C18	C19	1.385407
C20	H34	1.081901

Solvation input


CPCM Dielectric	-0.02986182Eh
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	-2488.78755977	Eh
Nuclear Repulsion	2304.93294736	Eh
Electronic Energy	-4793.72050714	Eh
One Electron Energy	-8014.88945401	Eh
Two Electron Energy	3221.16894687	Eh
Potential Energy	-4971.51224559	Eh
Kinetic Energy	2482.72468582	Eh
Virial Ratio	2.00244202
Dispersion correction	-0.020163847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.98351	-28.32873	1.65478
y	12.51093	-12.67590	-0.16497
z	-16.34996	15.09783	-1.25213
μ [Debye]			5.29118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78755977	Eh
Final Single Point Energy	-2488.80772362
CPCM Dielectric	-0.02986182	Eh
Nuclear Repulsion	2304.93294736	Eh
Dispersion correction	-0.020163847	Eh

Report data

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