Chlorfenvinphos_CONF94_gas

Title:	Chlorfenvinphos_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386053
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_CONF94_gas
Cl	-0.338002	0.189050	2.224157
Cl	-4.815325	2.145478	0.061953
Cl	-0.875444	-3.137859	1.364176
P	2.142290	0.029683	-1.086623
O	0.894225	-0.955945	-1.388303
O	1.502136	1.281985	-0.331907
O	2.865478	-0.761017	0.088043
O	2.917912	0.329195	-2.294498
C	-1.183734	-0.504032	-0.253147
C	0.008498	-1.357097	-0.414783
C	1.264307	2.514222	-1.026686
C	4.261597	-0.584819	0.354087
C	-1.426692	0.244744	0.894938
C	-2.093073	-0.407760	-1.302562
C	0.102191	2.439619	-1.990294
C	4.563579	0.734829	1.027449
C	-2.542328	1.062316	0.996482
C	-3.215054	0.395820	-1.221032
C	-3.427951	1.129815	-0.064602
C	0.225436	-2.501724	0.218137
H	1.063175	3.241452	-0.240998
H	2.173407	2.822185	-1.547154
H	4.529505	-1.416488	1.004700
H	4.829478	-0.688355	-0.572751
H	-1.917049	-0.981761	-2.202756
H	0.293795	1.738673	-2.802666
H	-0.819460	2.149968	-1.487758
H	-0.055184	3.421584	-2.437635
H	3.956755	0.870499	1.921148
H	5.612882	0.758388	1.322056
H	4.392258	1.580139	0.361420
H	-2.714334	1.638811	1.893979
H	-3.914729	0.450648	-2.042707
H	1.110075	-3.098179	0.045944

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	1.719061
Cl2	C19	1.724063
Cl3	C20	1.711727
P4	O8	1.466376
P4	O5	1.618685
P4	O7	1.589984
P4	O6	1.596137
O5	C10	1.375927
O6	C11	1.434465
O7	C12	1.432122
C9	C10	1.474877
C9	C14	1.391919
C9	C13	1.392046
C10	C20	1.325828
C11	H21	1.089322
C11	H22	1.091875
C11	C15	1.511496
C12	C16	1.511979
C12	H23	1.089378
C12	H24	1.091896
C13	C17	1.386859
C14	C18	1.382472
C14	H25	1.082040
C15	H26	1.089948
C15	H28	1.090475
C15	H27	1.088981
C16	H31	1.089722
C16	H30	1.090131
C16	H29	1.088733
C17	C19	1.383757
C17	H32	1.080478
C18	C19	1.386147
C18	H33	1.080602
C20	H34	1.080738

Total SCF energy

	Value	Units
Total Energy	-2488.77593707	Eh
Nuclear Repulsion	2334.48004972	Eh
Electronic Energy	-4823.25598679	Eh
One Electron Energy	-8072.36930441	Eh
Two Electron Energy	3249.11331762	Eh
Potential Energy	-4971.55231512	Eh
Kinetic Energy	2482.77637806	Eh
Virial Ratio	2.00241647
Dispersion correction	-0.021682768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.60013	-24.38557	0.21456
y	12.27421	-11.83015	0.44406
z	-10.18388	10.54781	0.36393
μ [Debye]			1.55791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77593707	Eh
Final Single Point Energy	-2488.79761984
Nuclear Repulsion	2334.48004972	Eh
Dispersion correction	-0.021682768	Eh

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