Chlorfenvinphos_CONF425_gas

Title:	Chlorfenvinphos_CONF425_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386099
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_CONF425_gas
Cl	-0.302080	-0.074325	2.780189
Cl	-4.749619	1.965528	0.606988
Cl	-1.073566	-3.541256	0.264779
P	1.756577	0.395929	-1.334660
O	1.445220	-0.541602	-0.032111
O	1.510068	1.886280	-0.880083
O	3.345289	0.302992	-1.374343
O	0.992053	-0.014503	-2.517296
C	-0.972068	-0.445616	0.191880
C	0.264805	-1.237664	0.053018
C	2.361234	2.690629	-0.055651
C	3.987641	-0.878195	-1.876066
C	-1.318637	0.141841	1.403706
C	-1.820746	-0.265787	-0.894704
C	2.447121	2.216730	1.377189
C	4.234962	-0.785436	-3.363539
C	-2.477796	0.885580	1.543560
C	-2.984213	0.474195	-0.780326
C	-3.302260	1.043629	0.441918
C	0.316683	-2.562155	0.051905
H	3.353579	2.752174	-0.506036
H	1.917994	3.684628	-0.098148
H	4.924790	-0.957881	-1.325462
H	3.398193	-1.768402	-1.638565
H	-1.552650	-0.705039	-1.845050
H	3.009031	2.950779	1.955815
H	1.460828	2.119007	1.827218
H	2.961275	1.261353	1.469622
H	4.774050	-1.671878	-3.699615
H	3.298721	-0.728129	-3.916149
H	4.839394	0.086994	-3.609511
H	-2.735497	1.327350	2.495260
H	-3.634070	0.609158	-1.632937
H	1.246954	-3.102063	-0.060830

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	1.724767
Cl2	C19	1.723947
Cl3	C20	1.713694
P4	O6	1.577515
P4	O7	1.591923
P4	O8	1.466826
P4	O5	1.634791
O5	C10	1.373000
O6	C11	1.432183
O7	C12	1.435111
C9	C10	1.475289
C9	C14	1.390416
C9	C13	1.390589
C10	C20	1.325507
C11	C15	1.511617
C11	H22	1.089175
C11	H21	1.091505
C12	H24	1.093766
C12	H23	1.089845
C12	C16	1.510744
C13	C17	1.384325
C14	H25	1.080729
C14	C18	1.383586
C15	H27	1.088508
C15	H28	1.088873
C15	H26	1.090586
C16	H29	1.090570
C16	H30	1.088673
C16	H31	1.089484
C17	H32	1.080418
C17	C19	1.385040
C18	C19	1.385384
C18	H33	1.080497
C20	H34	1.081487

Total SCF energy

	Value	Units
Total Energy	-2488.77725600	Eh
Nuclear Repulsion	2288.75135710	Eh
Electronic Energy	-4777.52861311	Eh
One Electron Energy	-7981.08067093	Eh
Two Electron Energy	3203.55205783	Eh
Potential Energy	-4971.53987775	Eh
Kinetic Energy	2482.76262175	Eh
Virial Ratio	2.00242256
Dispersion correction	-0.020182888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.56112	-31.08631	1.47481
y	7.35464	-7.11269	0.24195
z	-13.19716	13.43218	0.23502
μ [Debye]			3.84546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.777256	Eh
Final Single Point Energy	-2488.79743889
Nuclear Repulsion	2288.7513571	Eh
Dispersion correction	-0.020182888	Eh

Report data

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