Chlorfenvinphos_CONF84_gas

Title:	Chlorfenvinphos_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386054
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_CONF84_gas
Cl	0.006356	-0.428334	2.850704
Cl	-3.958703	2.686540	1.060516
Cl	-1.753666	-3.532811	-0.122594
P	1.862163	0.048052	-0.870586
O	1.395923	-1.193430	0.074905
O	1.608774	1.321929	0.037759
O	3.435749	-0.101025	-0.757654
O	1.243842	0.037956	-2.205458
C	-0.930250	-0.560533	0.322224
C	0.085339	-1.596241	0.055789
C	0.950864	2.490783	-0.469772
C	4.119213	-1.145267	-1.465815
C	-1.027932	0.057911	1.565844
C	-1.789311	-0.147954	-0.690163
C	1.863858	3.320736	-1.342483
C	4.541103	-0.693996	-2.845340
C	-1.957630	1.056820	1.801236
C	-2.727493	0.846766	-0.477150
C	-2.801205	1.441852	0.772125
C	-0.170424	-2.876672	-0.178147
H	0.045562	2.207532	-1.010278
H	0.647358	3.044884	0.417437
H	4.985037	-1.392850	-0.852198
H	3.499765	-2.044580	-1.525651
H	-1.706782	-0.609376	-1.664484
H	2.125287	2.792672	-2.259221
H	1.358136	4.244389	-1.625581
H	2.780978	3.585552	-0.817104
H	5.172118	0.192685	-2.793771
H	5.114793	-1.485694	-3.329017
H	3.677570	-0.472179	-3.470530
H	-2.025168	1.522208	2.774093
H	-3.388433	1.158441	-1.273167
H	0.616142	-3.587202	-0.391907

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	1.719608
Cl2	C19	1.724013
Cl3	C20	1.714719
P4	O8	1.471158
P4	O6	1.584948
P4	O7	1.584661
P4	O5	1.628684
O5	C10	1.371223
O6	C11	1.434104
O7	C12	1.434941
C9	C13	1.392338
C9	C10	1.474822
C9	C14	1.390372
C10	C20	1.326516
C11	C15	1.511292
C11	H21	1.091764
C11	H22	1.089166
C12	H23	1.089713
C12	C16	1.511531
C12	H24	1.093645
C13	C17	1.384762
C14	H25	1.081214
C14	C18	1.383845
C15	H28	1.089614
C15	H26	1.089773
C15	H27	1.090428
C16	H30	1.090802
C16	H31	1.088924
C16	H29	1.089515
C17	C19	1.385257
C17	H32	1.080555
C18	C19	1.385730
C18	H33	1.080567
C20	H34	1.081310

Total SCF energy

	Value	Units
Total Energy	-2488.77912014	Eh
Nuclear Repulsion	2311.10714654	Eh
Electronic Energy	-4799.88626667	Eh
One Electron Energy	-8025.66207656	Eh
Two Electron Energy	3225.77580989	Eh
Potential Energy	-4971.55675669	Eh
Kinetic Energy	2482.77763656	Eh
Virial Ratio	2.00241725
Dispersion correction	-0.020894217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.51933	-26.83718	0.68216
y	10.42187	-10.13467	0.28720
z	-21.26073	20.91120	-0.34953
μ [Debye]			2.08053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77912014	Eh
Final Single Point Energy	-2488.80001435
Nuclear Repulsion	2311.10714654	Eh
Dispersion correction	-0.020894217	Eh

Report data

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