Chlorfenvinphos_CONF45_gas

Title:	Chlorfenvinphos_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386092
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_CONF45_gas
Cl	0.236153	-0.503141	2.552585
Cl	-3.835802	2.634150	1.070371
Cl	-1.789171	-3.582607	-0.329544
P	1.863713	-0.068613	-1.266044
O	1.406852	-1.302404	-0.306495
O	1.561076	1.200119	-0.344584
O	3.432460	-0.262119	-1.245992
O	1.257095	-0.040334	-2.600264
C	-0.890131	-0.630015	0.101356
C	0.089591	-1.676894	-0.243082
C	0.923505	2.372586	-0.865504
C	4.231393	-0.706685	-0.144147
C	-0.889960	-0.010062	1.347386
C	-1.821906	-0.211330	-0.841872
C	1.874159	3.220570	-1.678702
C	4.186909	0.203683	1.063652
C	-1.793157	0.992648	1.654740
C	-2.735938	0.788360	-0.557661
C	-2.710946	1.383583	0.693183
C	-0.203089	-2.949109	-0.480503
H	0.049896	2.092189	-1.456834
H	0.570727	2.913478	0.012229
H	3.940605	-1.723167	0.128550
H	5.243353	-0.751161	-0.544767
H	-1.818411	-0.674554	-1.819076
H	2.192195	2.703558	-2.583678
H	1.375387	4.141620	-1.982289
H	2.757603	3.492244	-1.101129
H	3.219080	0.189064	1.562400
H	4.933540	-0.135209	1.782833
H	4.422966	1.232905	0.796348
H	-1.784659	1.457408	2.630189
H	-3.454363	1.103070	-1.300981
H	0.554918	-3.666593	-0.762874

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	1.721558
Cl2	C19	1.723801
Cl3	C20	1.714574
P4	O5	1.628403
P4	O7	1.580764
P4	O8	1.465922
P4	O6	1.596984
O5	C10	1.370927
O6	C11	1.432666
O7	C12	1.431780
C9	C13	1.391737
C9	C10	1.474601
C9	C14	1.390389
C10	C20	1.326861
C11	C15	1.511328
C11	H21	1.091552
C11	H22	1.089693
C12	H23	1.091859
C12	H24	1.089283
C12	C16	1.513118
C13	C17	1.384073
C14	H25	1.081442
C14	C18	1.384056
C15	H28	1.089895
C15	H26	1.089693
C15	H27	1.090537
C16	H29	1.088878
C16	H31	1.089253
C16	H30	1.090654
C17	C19	1.385554
C17	H32	1.080544
C18	C19	1.385469
C18	H33	1.080602
C20	H34	1.081245

Total SCF energy

	Value	Units
Total Energy	-2488.77652113	Eh
Nuclear Repulsion	2335.33690275	Eh
Electronic Energy	-4824.11342389	Eh
One Electron Energy	-8073.90344559	Eh
Two Electron Energy	3249.79002170	Eh
Potential Energy	-4971.54121183	Eh
Kinetic Energy	2482.76469070	Eh
Virial Ratio	2.00242143
Dispersion correction	-0.022009732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.17295	-25.54595	0.62699
y	13.94092	-13.42150	0.51942
z	-7.74264	8.42252	0.67987
μ [Debye]			2.69616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77652113	Eh
Final Single Point Energy	-2488.79853086
Nuclear Repulsion	2335.33690275	Eh
Dispersion correction	-0.022009732	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License