Chlorfenvinphos_CONF34_gas

Title:	Chlorfenvinphos_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386113
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_CONF34_gas
Cl	0.030321	-0.277200	2.778702
Cl	-4.145900	2.479026	0.879586
Cl	-1.429138	-3.534920	-0.172889
P	1.983266	0.252592	-0.918821
O	1.539314	-0.976001	0.043178
O	1.766009	1.485560	0.052779
O	3.564133	0.083372	-0.913120
O	1.329773	0.285767	-2.236285
C	-0.837476	-0.503481	0.233064
C	0.257957	-1.462902	0.001299
C	1.631083	2.818566	-0.460435
C	4.227836	-0.650404	-1.950071
C	-1.014944	0.111240	1.469051
C	-1.708256	-0.173831	-0.799444
C	0.177527	3.180697	-0.652965
C	3.899677	-2.128171	-1.948502
C	-2.035757	1.023488	1.679510
C	-2.732898	0.736492	-0.613794
C	-2.884542	1.330055	0.628958
C	0.101631	-2.763380	-0.211843
H	2.102772	3.463557	0.280548
H	2.185058	2.934422	-1.395441
H	3.991409	-0.208580	-2.920184
H	5.289333	-0.496080	-1.761073
H	-1.565977	-0.632442	-1.767995
H	-0.285412	2.559153	-1.417858
H	-0.383017	3.064190	0.274090
H	0.096386	4.221885	-0.966815
H	4.540965	-2.637533	-2.668398
H	4.071738	-2.574684	-0.969753
H	2.867441	-2.314873	-2.244888
H	-2.165597	1.485171	2.647806
H	-3.399504	0.987747	-1.426186
H	0.943096	-3.418234	-0.391970

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	1.720073
Cl2	C19	1.724521
Cl3	C20	1.714656
P4	O7	1.589908
P4	O8	1.471008
P4	O6	1.584745
P4	O5	1.622337
O5	C10	1.371387
O6	C11	1.434747
O7	C12	1.433247
C9	C10	1.474509
C9	C13	1.391776
C9	C14	1.390324
C10	C20	1.327068
C11	H21	1.089752
C11	H22	1.092953
C11	C15	1.510308
C12	H23	1.091891
C12	H24	1.089180
C12	C16	1.513766
C13	C17	1.385117
C14	H25	1.081045
C14	C18	1.383129
C15	H28	1.090485
C15	H27	1.089594
C15	H26	1.088894
C16	H31	1.090052
C16	H29	1.090390
C16	H30	1.089462
C17	C19	1.384947
C17	H32	1.080559
C18	H33	1.080497
C18	C19	1.385549
C20	H34	1.081362

Total SCF energy

	Value	Units
Total Energy	-2488.77877143	Eh
Nuclear Repulsion	2325.47075999	Eh
Electronic Energy	-4814.24953142	Eh
One Electron Energy	-8054.50393937	Eh
Two Electron Energy	3240.25440796	Eh
Potential Energy	-4971.55481832	Eh
Kinetic Energy	2482.77604689	Eh
Virial Ratio	2.00241775
Dispersion correction	-0.022019425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.87027	-22.04831	0.82195
y	7.62767	-7.27780	0.34987
z	-17.71712	17.28246	-0.43466
μ [Debye]			2.52515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77877143	Eh
Final Single Point Energy	-2488.80079086
Nuclear Repulsion	2325.47075999	Eh
Dispersion correction	-0.022019425	Eh

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