Chlorfenvinphos_CONF480_gas

Title:	Chlorfenvinphos_CONF480_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386085
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_CONF480_gas
Cl	-0.948576	-2.407030	0.585526
Cl	-4.814912	0.828228	2.339702
Cl	-1.237421	-1.923554	-2.702548
P	2.379502	0.442998	-0.430828
O	0.919078	0.886267	-0.964692
O	3.016020	1.868188	-0.126746
O	2.019718	-0.117351	1.008713
O	3.151211	-0.432170	-1.327051
C	-1.248093	0.130403	-0.329298
C	-0.079203	-0.030661	-1.212185
C	3.890870	2.502763	-1.068743
C	2.970264	-0.912962	1.736699
C	-1.722236	-0.871328	0.513125
C	-1.893644	1.365150	-0.297711
C	3.154637	3.049880	-2.271982
C	2.831831	-2.383751	1.420223
C	-2.822239	-0.664036	1.332436
C	-2.989475	1.594788	0.510830
C	-3.448293	0.568775	1.322186
C	0.024530	-0.863303	-2.241800
H	4.365055	3.308916	-0.510113
H	4.670592	1.804434	-1.379204
H	3.989371	-0.569618	1.540071
H	2.760095	-0.717356	2.787554
H	-1.531725	2.161789	-0.933967
H	3.847456	3.619721	-2.891741
H	2.741129	2.253397	-2.890240
H	2.344210	3.713948	-1.973889
H	1.823779	-2.736153	1.632288
H	3.061319	-2.587221	0.375903
H	3.525952	-2.954369	2.038173
H	-3.177100	-1.456286	1.975697
H	-3.482345	2.556359	0.510413
H	0.914562	-0.916085	-2.853647

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	1.721096
Cl2	C19	1.723456
Cl3	C20	1.711415
P4	O7	1.586100
P4	O8	1.471282
P4	O6	1.590216
P4	O5	1.616891
O5	C10	1.377888
O6	C11	1.433669
O7	C12	1.437532
C9	C10	1.473681
C9	C14	1.393676
C9	C13	1.392104
C10	C20	1.328217
C11	H22	1.091795
C11	H21	1.089404
C11	C15	1.512997
C12	H23	1.093219
C12	H24	1.089371
C12	C16	1.510808
C13	C17	1.387172
C14	H25	1.081869
C14	C18	1.381057
C15	H28	1.089329
C15	H26	1.090329
C15	H27	1.089778
C16	H30	1.088425
C16	H31	1.090537
C16	H29	1.088727
C17	H32	1.080449
C17	C19	1.382704
C18	H33	1.080528
C18	C19	1.386187
C20	H34	1.081342

Total SCF energy

	Value	Units
Total Energy	-2488.77823680	Eh
Nuclear Repulsion	2275.41328853	Eh
Electronic Energy	-4764.19152533	Eh
One Electron Energy	-7954.49152390	Eh
Two Electron Energy	3190.29999857	Eh
Potential Energy	-4971.53950811	Eh
Kinetic Energy	2482.76127131	Eh
Virial Ratio	2.00242350
Dispersion correction	-0.018875845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.09056	-31.44967	0.64089
y	11.94941	-11.04848	0.90092
z	-1.48239	1.82053	0.33814
μ [Debye]			2.93876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.7782368	Eh
Final Single Point Energy	-2488.79711264
Nuclear Repulsion	2275.41328853	Eh
Dispersion correction	-0.018875845	Eh

Report data

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