Chlorfenvinphos_CONF570_gas

Title:	Chlorfenvinphos_CONF570_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386063
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_CONF570_gas
Cl	-1.667559	-0.960961	2.809003
Cl	-4.915908	2.264489	0.053664
Cl	-1.050854	-3.180660	0.209833
P	2.322537	0.183152	-0.776618
O	1.341916	-0.057998	0.488129
O	3.294634	1.286653	-0.181527
O	3.237980	-1.115548	-0.767802
O	1.646143	0.494108	-2.046603
C	-1.066699	-0.069144	0.318566
C	0.200526	-0.826006	0.374069
C	2.855658	2.647124	-0.053082
C	3.815900	-1.616467	-1.984104
C	-1.983632	-0.072979	1.367797
C	-1.367337	0.692618	-0.809048
C	4.066305	3.546488	-0.093141
C	4.891494	-0.710823	-2.540025
C	-3.169580	0.641997	1.294066
C	-2.544432	1.411839	-0.902062
C	-3.440325	1.377418	0.154013
C	0.308638	-2.148528	0.343780
H	2.164528	2.899749	-0.861048
H	2.320539	2.753211	0.893127
H	4.231786	-2.585800	-1.712630
H	3.029309	-1.781932	-2.722654
H	-0.668004	0.709303	-1.634080
H	4.587354	3.464470	-1.046272
H	3.754834	4.583371	0.032755
H	4.766607	3.306067	0.705906
H	4.479458	0.232508	-2.897518
H	5.657762	-0.498482	-1.795466
H	5.370773	-1.200830	-3.387995
H	-3.867901	0.624528	2.118465
H	-2.764591	1.988540	-1.789038
H	1.261980	-2.653766	0.410044

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	1.722059
Cl2	C19	1.724619
Cl3	C20	1.712150
P4	O7	1.588942
P4	O6	1.586449
P4	O8	1.472095
P4	O5	1.618442
O5	C10	1.380441
O6	C11	1.435298
O7	C12	1.436768
C9	C10	1.477085
C9	C13	1.393437
C9	C14	1.393620
C10	C20	1.327279
C11	H21	1.092835
C11	H22	1.092208
C11	C15	1.508684
C12	C16	1.511999
C12	H24	1.091586
C12	H23	1.089158
C13	C17	1.386759
C14	H25	1.081676
C14	C18	1.382564
C15	H26	1.089347
C15	H27	1.089950
C15	H28	1.089358
C16	H29	1.089701
C16	H30	1.089322
C16	H31	1.090352
C17	C19	1.383426
C17	H32	1.080551
C18	H33	1.080639
C18	C19	1.385317
C20	H34	1.080980

Total SCF energy

	Value	Units
Total Energy	-2488.78077367	Eh
Nuclear Repulsion	2229.75883936	Eh
Electronic Energy	-4718.53961302	Eh
One Electron Energy	-7863.04879506	Eh
Two Electron Energy	3144.50918203	Eh
Potential Energy	-4971.52987067	Eh
Kinetic Energy	2482.74909701	Eh
Virial Ratio	2.00242943
Dispersion correction	-0.017813384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.07709	-38.77840	1.29869
y	13.02942	-12.63416	0.39526
z	-16.32069	16.02569	-0.29500
μ [Debye]			3.53104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78077367	Eh
Final Single Point Energy	-2488.79858705
Nuclear Repulsion	2229.75883936	Eh
Dispersion correction	-0.017813384	Eh

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