Chlorfenvinphos_CONF297_water

Title:	Chlorfenvinphos_CONF297_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385895
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_CONF297_water
Cl	-0.037400	-0.123881	2.068490
Cl	-5.149266	1.452092	1.810222
Cl	-1.399353	-3.095775	-1.311800
P	2.285315	0.007574	-1.217463
O	0.705594	0.250076	-0.963326
O	2.852208	1.455718	-0.953307
O	2.645808	-0.926885	0.010032
O	2.663987	-0.492230	-2.553499
C	-1.482529	-0.201170	-0.214507
C	-0.279337	-0.704585	-0.901724
C	2.678355	2.178870	0.288859
C	3.862179	-1.710380	0.038916
C	-1.469203	0.129081	1.137661
C	-2.663247	-0.010846	-0.924476
C	3.869409	3.078149	0.482634
C	5.103236	-0.858034	0.139278
C	-2.590248	0.634414	1.774244
C	-3.797647	0.494942	-0.314819
C	-3.745865	0.814676	1.031897
C	-0.156683	-1.913141	-1.439731
H	1.754322	2.752779	0.217358
H	2.585222	1.484899	1.124942
H	3.756793	-2.344022	0.916859
H	3.895061	-2.356210	-0.839429
H	-2.693234	-0.252945	-1.978086
H	3.736785	3.647544	1.402233
H	4.791605	2.504243	0.573094
H	3.975577	3.788261	-0.337225
H	5.966255	-1.512911	0.260846
H	5.272622	-0.262316	-0.758114
H	5.065301	-0.193054	1.002040
H	-2.562324	0.878463	2.826938
H	-4.703351	0.639651	-0.886255
H	0.710975	-2.249734	-1.990672

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	1.726410
Cl2	C19	1.726738
Cl3	C20	1.720238
P4	O6	1.577424
P4	O8	1.475869
P4	O7	1.584270
P4	O5	1.618305
O5	C10	1.373048
O6	C11	1.447809
O7	C12	1.447155
C9	C13	1.391978
C9	C14	1.390818
C9	C10	1.474234
C10	C20	1.328572
C11	C15	1.504946
C11	H22	1.090552
C11	H21	1.090101
C12	C16	1.508903
C12	H23	1.087838
C12	H24	1.090719
C13	C17	1.384681
C14	H25	1.081483
C14	C18	1.383606
C15	H26	1.089707
C15	H27	1.089953
C15	H28	1.089816
C16	H31	1.089952
C16	H29	1.090158
C16	H30	1.090360
C17	C19	1.385288
C17	H32	1.080974
C18	C19	1.385119
C18	H33	1.080638
C20	H34	1.081509

Solvation input


CPCM Dielectric	-0.03031612Eh
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	-2488.78935623	Eh
Nuclear Repulsion	2255.35759629	Eh
Electronic Energy	-4744.14695253	Eh
One Electron Energy	-7914.37128592	Eh
Two Electron Energy	3170.22433339	Eh
Potential Energy	-4971.49538976	Eh
Kinetic Energy	2482.70603353	Eh
Virial Ratio	2.00245028
Dispersion correction	-0.019368301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.46325	-35.89370	0.56955
y	9.13688	-8.61072	0.52615
z	-0.90734	2.61470	1.70736
μ [Debye]			4.76633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78935623	Eh
Final Single Point Energy	-2488.80872453
CPCM Dielectric	-0.03031612	Eh
Nuclear Repulsion	2255.35759629	Eh
Dispersion correction	-0.019368301	Eh

Report data

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