Tetrachlorvinphos_CONF82_gas

Title:	Tetrachlorvinphos_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390783
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H9Cl4O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Tetrachlorvinphos_CONF82_gas
Cl	0.030704	-1.917584	-2.053627
Cl	3.281945	1.732530	1.764973
Cl	4.420934	-1.062079	0.868273
Cl	-2.531323	2.404466	-2.499064
P	-2.205610	-0.109398	0.933766
O	-2.002848	0.142860	-0.661031
O	-3.706472	-0.603394	0.952200
O	-1.326856	-1.422752	1.170544
O	-1.904920	1.036166	1.794253
C	0.417094	0.343914	-0.631045
C	-0.901850	0.808446	-1.107082
C	0.926500	-0.899872	-0.998820
C	1.160175	1.137895	0.230681
C	2.397184	0.722540	0.699787
C	2.157056	-1.327170	-0.537969
C	2.895692	-0.515137	0.310673
C	-1.018638	1.819608	-1.957143
C	-4.198401	-1.652978	0.125629
C	-0.458594	-1.561442	2.291647
H	0.754572	2.086384	0.554583
H	2.550146	-2.287539	-0.839839
H	-0.147457	2.310352	-2.365687
H	-4.204679	-1.356987	-0.923301
H	-5.219061	-1.848896	0.444187
H	-3.611027	-2.564890	0.239117
H	-0.956697	-2.124034	3.081394
H	-0.145654	-0.595994	2.686754
H	0.417530	-2.113357	1.957339

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	C12	1.717791
Cl2	C14	1.713915
Cl3	C16	1.713600
Cl4	C17	1.709957
P5	O7	1.580177
P5	O6	1.627306
P5	O9	1.463957
P5	O8	1.597865
O6	C11	1.361676
O7	C18	1.423671
O8	C19	1.424776
C10	C13	1.387497
C10	C12	1.393469
C10	C11	1.477164
C11	C17	1.326157
C12	C15	1.381751
C13	H20	1.081230
C13	C14	1.386640
C14	C16	1.389879
C15	H21	1.080719
C15	C16	1.387506
C17	H22	1.080136
C18	H24	1.087019
C18	H25	1.090629
C18	H23	1.089910
C19	H26	1.090099
C19	H27	1.089096
C19	H28	1.088102

Total SCF energy

	Value	Units
Total Energy	-2869.74048769	Eh
Nuclear Repulsion	2307.29702103	Eh
Electronic Energy	-5177.03750872	Eh
One Electron Energy	-8547.78604224	Eh
Two Electron Energy	3370.74853352	Eh
Potential Energy	-5733.29941056	Eh
Kinetic Energy	2863.55892287	Eh
Virial Ratio	2.00215870
Dispersion correction	-0.018381428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.07159	15.30593	0.23434
y	-9.45032	8.11273	-1.33759
z	6.33230	-6.64075	-0.30846
μ [Debye]			3.53960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74048769	Eh
Final Single Point Energy	-2869.75886912
Nuclear Repulsion	2307.29702103	Eh
Dispersion correction	-0.018381428	Eh

Report data

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