Chlorfenvinphos_CONF118_gas

Title:	Chlorfenvinphos_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386162
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_CONF118_gas
Cl	-0.883627	2.094025	1.489623
Cl	-4.506840	0.209128	-1.965223
Cl	-0.661413	-2.470197	2.785782
P	2.195438	0.366117	-0.543712
O	1.556178	0.186612	0.935773
O	2.101271	-1.094205	-1.185020
O	1.054666	1.141648	-1.326675
O	3.527613	0.977263	-0.487872
C	-0.760428	-0.399719	0.456562
C	0.479360	-0.607712	1.225974
C	3.245392	-1.958961	-1.196420
C	1.350967	2.246502	-2.194162
C	-1.451136	0.807957	0.494881
C	-1.257447	-1.413487	-0.353731
C	3.626545	-2.463488	0.177646
C	1.416359	3.548762	-1.431293
C	-2.604396	1.003638	-0.244394
C	-2.406799	-1.242236	-1.103660
C	-3.071006	-0.028505	-1.041493
C	0.621135	-1.483643	2.215180
H	2.961730	-2.787829	-1.843882
H	4.088674	-1.444388	-1.660824
H	2.282587	2.068883	-2.735368
H	0.540907	2.258224	-2.922547
H	-0.723271	-2.352265	-0.402677
H	4.436104	-3.187791	0.083477
H	3.983954	-1.657911	0.818877
H	2.788816	-2.959383	0.667022
H	1.555655	4.374272	-2.129885
H	0.496984	3.726504	-0.874919
H	2.253103	3.554429	-0.734191
H	-3.132366	1.945087	-0.196035
H	-2.778453	-2.039312	-1.731337
H	1.558538	-1.599841	2.741672

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	1.722077
Cl2	C19	1.723765
Cl3	C20	1.715752
P4	O6	1.597712
P4	O8	1.466734
P4	O5	1.621651
P4	O7	1.586140
O5	C10	1.369198
O6	C11	1.434206
O7	C12	1.435629
C9	C10	1.473883
C9	C14	1.389722
C9	C13	1.391771
C10	C20	1.328866
C11	C15	1.512575
C11	H22	1.091596
C11	H21	1.089355
C12	C16	1.510671
C12	H23	1.091956
C12	H24	1.089440
C13	C17	1.383773
C14	H25	1.081223
C14	C18	1.383015
C15	H28	1.089583
C15	H27	1.089896
C15	H26	1.090352
C16	H31	1.089093
C16	H29	1.090367
C16	H30	1.089217
C17	C19	1.385067
C17	H32	1.080471
C18	C19	1.384983
C18	H33	1.080479
C20	H34	1.081397

Total SCF energy

	Value	Units
Total Energy	-2488.77572925	Eh
Nuclear Repulsion	2329.62075838	Eh
Electronic Energy	-4818.39648763	Eh
One Electron Energy	-8062.59714582	Eh
Two Electron Energy	3244.20065819	Eh
Potential Energy	-4971.54577545	Eh
Kinetic Energy	2482.77004620	Eh
Virial Ratio	2.00241894
Dispersion correction	-0.021331230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.43229	-25.37134	0.06095
y	-0.19807	-0.43145	-0.62952
z	-12.54725	11.71294	-0.83431
μ [Debye]			2.66112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77572925	Eh
Final Single Point Energy	-2488.79706048
Nuclear Repulsion	2329.62075838	Eh
Dispersion correction	-0.021331230	Eh

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