Chlorfenvinphos_CONF193_gas

Title:	Chlorfenvinphos_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386147
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_CONF193_gas
Cl	-0.071661	-0.420585	2.790911
Cl	-3.919113	2.709615	0.778309
Cl	-1.710278	-3.537115	-0.236015
P	1.947687	0.053231	-0.794026
O	1.445057	-1.221080	0.087568
O	1.671767	1.295168	0.150827
O	3.515272	-0.110722	-0.633184
O	1.374470	0.094726	-2.148194
C	-0.887889	-0.571071	0.222999
C	0.133829	-1.614016	0.011549
C	1.029483	2.483095	-0.332196
C	4.225060	-1.094219	-1.398576
C	-1.041356	0.059492	1.454379
C	-1.693131	-0.161432	-0.834192
C	1.960597	3.334946	-1.163630
C	4.717823	-0.520807	-2.707069
C	-1.972889	1.068668	1.635078
C	-2.632548	0.841833	-0.676372
C	-2.761295	1.450323	0.561922
C	-0.120687	-2.893259	-0.230369
H	0.131906	2.222343	-0.896468
H	0.713838	3.011725	0.566194
H	5.057292	-1.407376	-0.768493
H	3.602939	-1.976736	-1.572692
H	-1.566216	-0.632078	-1.799035
H	1.461645	4.267346	-1.429601
H	2.867915	3.583123	-0.613919
H	2.237796	2.832810	-2.090073
H	5.310985	-1.268722	-3.234383
H	3.887351	-0.233132	-3.350106
H	5.350069	0.350923	-2.540672
H	-2.083864	1.543775	2.599231
H	-3.250811	1.151980	-1.506487
H	0.668711	-3.611870	-0.402733

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	1.719622
Cl2	C19	1.724292
Cl3	C20	1.715046
P4	O6	1.584704
P4	O8	1.471078
P4	O7	1.584321
P4	O5	1.629022
O5	C10	1.370947
O6	C11	1.434228
O7	C12	1.434186
C9	C13	1.391926
C9	C10	1.475247
C9	C14	1.390637
C10	C20	1.326561
C11	C15	1.511260
C11	H22	1.089122
C11	H21	1.091805
C12	H23	1.089808
C12	C16	1.511215
C12	H24	1.093703
C13	C17	1.385223
C14	H25	1.080989
C14	C18	1.383457
C15	H26	1.090442
C15	H27	1.089495
C15	H28	1.089622
C16	H29	1.090540
C16	H30	1.089007
C16	H31	1.089650
C17	H32	1.080571
C17	C19	1.385247
C18	C19	1.385716
C18	H33	1.080524
C20	H34	1.081323

Total SCF energy

	Value	Units
Total Energy	-2488.77900590	Eh
Nuclear Repulsion	2315.37246676	Eh
Electronic Energy	-4804.15147266	Eh
One Electron Energy	-8034.19589479	Eh
Two Electron Energy	3230.04442213	Eh
Potential Energy	-4971.56078640	Eh
Kinetic Energy	2482.78178050	Eh
Virial Ratio	2.00241553
Dispersion correction	-0.021054435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.39682	-27.68917	0.70765
y	10.92660	-10.62803	0.29857
z	-19.65440	19.31733	-0.33707
μ [Debye]			2.13196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.7790059	Eh
Final Single Point Energy	-2488.80006033
Nuclear Repulsion	2315.37246676	Eh
Dispersion correction	-0.021054435	Eh

Report data

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