Chlorfenvinphos_CONF416_gas

Title:	Chlorfenvinphos_CONF416_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386101
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_CONF416_gas
Cl	-1.824723	2.372500	1.427808
Cl	-5.317328	-0.998894	-0.797093
Cl	0.028659	0.153440	3.150559
P	2.538996	-0.075089	-0.899275
O	1.083860	0.579630	-0.640890
O	2.162799	-1.618611	-0.989297
O	2.772179	0.331999	-2.414732
O	3.601175	0.294947	0.049722
C	-1.056764	0.064549	0.223688
C	0.354987	0.378065	0.508971
C	3.135919	-2.628739	-0.675620
C	3.547520	1.490877	-2.758147
C	-2.112616	0.891023	0.600508
C	-1.355760	-1.085960	-0.503468
C	3.119079	-2.973087	0.794954
C	2.847684	2.787952	-2.417158
C	-3.425856	0.566536	0.292838
C	-2.656061	-1.427289	-0.820811
C	-3.685926	-0.593551	-0.413332
C	0.911868	0.454666	1.713637
H	2.861064	-3.489193	-1.285051
H	4.133940	-2.312054	-0.987336
H	4.522787	1.438034	-2.270248
H	3.704710	1.409167	-3.832742
H	-0.547120	-1.730885	-0.820677
H	3.788824	-3.812948	0.982118
H	3.454589	-2.133220	1.400834
H	2.120206	-3.261679	1.121101
H	1.848303	2.827334	-2.848203
H	2.766929	2.935387	-1.340453
H	3.422084	3.623135	-2.818955
H	-4.231490	1.220141	0.594490
H	-2.867671	-2.328468	-1.378114
H	1.951277	0.709480	1.865430

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	1.721070
Cl2	C19	1.724253
Cl3	C20	1.713342
P4	O8	1.471647
P4	O6	1.591254
P4	O7	1.586413
P4	O5	1.616428
O5	C10	1.376250
O6	C11	1.437259
O7	C12	1.435996
C9	C10	1.474015
C9	C14	1.393494
C9	C13	1.392794
C10	C20	1.329362
C11	C15	1.510446
C11	H21	1.089648
C11	H22	1.092475
C12	C16	1.512762
C12	H24	1.089100
C12	H23	1.091780
C13	C17	1.387282
C14	C18	1.381302
C14	H25	1.081873
C15	H28	1.089681
C15	H27	1.088593
C15	H26	1.090392
C16	H30	1.089749
C16	H31	1.090370
C16	H29	1.089088
C17	H32	1.080389
C17	C19	1.382792
C18	H33	1.080504
C18	C19	1.386283
C20	H34	1.080899

Total SCF energy

	Value	Units
Total Energy	-2488.77964833	Eh
Nuclear Repulsion	2248.58227042	Eh
Electronic Energy	-4737.36191876	Eh
One Electron Energy	-7900.63889045	Eh
Two Electron Energy	3163.27697170	Eh
Potential Energy	-4971.53413276	Eh
Kinetic Energy	2482.75448443	Eh
Virial Ratio	2.00242681
Dispersion correction	-0.018382120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.61614	-31.93143	0.68471
y	-6.94435	6.38226	-0.56209
z	-14.97932	14.01914	-0.96018
μ [Debye]			3.32064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77964833	Eh
Final Single Point Energy	-2488.79803045
Nuclear Repulsion	2248.58227042	Eh
Dispersion correction	-0.018382120	Eh

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