Chlorfenvinphos_CONF50_gas

Title:	Chlorfenvinphos_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386080
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_CONF50_gas
Cl	0.332096	-0.660086	2.429828
Cl	-3.661487	2.725073	1.314696
Cl	-1.855484	-3.484103	-0.400842
P	1.780849	0.137469	-1.327174
O	1.369019	-1.260852	-0.597747
O	1.676386	1.185377	-0.127743
O	3.329140	-0.105463	-1.527368
O	1.030556	0.461512	-2.543401
C	-0.880077	-0.568674	0.021689
C	0.056657	-1.614678	-0.432277
C	1.000451	2.441275	-0.271896
C	4.236657	-0.434889	-0.465876
C	-0.822607	-0.048384	1.310807
C	-1.820511	-0.047180	-0.859429
C	1.863051	3.470072	-0.965471
C	4.659824	-1.882472	-0.555939
C	-1.679663	0.958749	1.721126
C	-2.686839	0.960119	-0.473084
C	-2.604294	1.457185	0.817576
C	-0.275441	-2.876188	-0.674375
H	0.058177	2.302143	-0.804958
H	0.763164	2.752001	0.745175
H	5.095194	0.226264	-0.588319
H	3.798440	-0.219169	0.511053
H	-1.858610	-0.431124	-1.869201
H	2.810530	3.610178	-0.445633
H	2.066988	3.185832	-1.997436
H	1.344921	4.429343	-0.982149
H	5.408953	-2.091087	0.208508
H	3.819783	-2.555773	-0.394801
H	5.101774	-2.104467	-1.526569
H	-1.626266	1.346106	2.728487
H	-3.409899	1.359706	-1.169477
H	0.443210	-3.599516	-1.034259

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	1.720386
Cl2	C19	1.724043
Cl3	C20	1.714910
P4	O8	1.465316
P4	O6	1.596139
P4	O7	1.579968
P4	O5	1.630021
O5	C10	1.369258
O6	C11	1.433509
O7	C12	1.434878
C9	C14	1.390231
C9	C13	1.391341
C9	C10	1.475696
C10	C20	1.326766
C11	C15	1.511141
C11	H21	1.091510
C11	H22	1.089628
C12	H24	1.092227
C12	C16	1.510853
C12	H23	1.090505
C13	C17	1.384638
C14	C18	1.383632
C14	H25	1.080974
C15	H26	1.089760
C15	H28	1.090384
C15	H27	1.089649
C16	H31	1.089369
C16	H30	1.088563
C16	H29	1.090456
C17	C19	1.385563
C17	H32	1.080589
C18	C19	1.385529
C18	H33	1.080485
C20	H34	1.081286

Total SCF energy

	Value	Units
Total Energy	-2488.77744267	Eh
Nuclear Repulsion	2333.06862142	Eh
Electronic Energy	-4821.84606410	Eh
One Electron Energy	-8069.35593943	Eh
Two Electron Energy	3247.50987533	Eh
Potential Energy	-4971.55075117	Eh
Kinetic Energy	2482.77330850	Eh
Virial Ratio	2.00241832
Dispersion correction	-0.021836622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.21402	-26.43865	0.77537
y	9.75328	-9.36399	0.38930
z	-9.21735	9.89891	0.68156
μ [Debye]			2.80436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77744267	Eh
Final Single Point Energy	-2488.7992793
Nuclear Repulsion	2333.06862142	Eh
Dispersion correction	-0.021836622	Eh

Report data

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