Tetrachlorvinphos_CONF67_gas

Title:	Tetrachlorvinphos_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390793
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_CONF67_gas
Cl	0.450067	-1.729849	2.201925
Cl	3.076966	1.766156	-2.199132
Cl	4.487493	-0.864540	-1.185722
Cl	-2.360700	2.515296	2.420837
P	-2.119199	-0.818084	-0.486565
O	-1.886321	0.060631	0.856347
O	-3.684768	-1.059356	-0.388398
O	-1.995312	0.304207	-1.605957
O	-1.277546	-2.010081	-0.639758
C	0.515466	0.384071	0.525198
C	-0.782646	0.822141	1.076373
C	1.153679	-0.775105	0.962939
C	1.129669	1.149052	-0.456815
C	2.354672	0.784443	-0.990978
C	2.373477	-1.152976	0.434580
C	2.974510	-0.376588	-0.544765
C	-0.877641	1.936070	1.792707
C	-4.195634	-2.108551	0.430601
C	-1.591771	-0.037166	-2.929821
H	0.635716	2.041937	-0.814406
H	2.863465	-2.050347	0.783621
H	-0.002811	2.522552	2.031398
H	-4.106741	-1.855339	1.487917
H	-3.681226	-3.050859	0.241635
H	-5.248130	-2.217794	0.182295
H	-0.717961	-0.687967	-2.928287
H	-1.345601	0.895056	-3.431700
H	-2.403119	-0.525568	-3.470644

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	1.715136
Cl2	C14	1.716131
Cl3	C16	1.714071
Cl4	C17	1.711582
P5	O9	1.467210
P5	O7	1.587090
P5	O6	1.621661
P5	O8	1.589945
O6	C11	1.358826
O7	C18	1.425677
O8	C19	1.425481
C10	C11	1.476751
C10	C13	1.388089
C10	C12	1.393780
C11	C17	1.327779
C12	C15	1.381976
C13	C14	1.385244
C13	H20	1.081251
C14	C16	1.389712
C15	C16	1.386772
C15	H21	1.080367
C17	H22	1.079936
C18	H25	1.086894
C18	H23	1.090842
C18	H24	1.090077
C19	H28	1.090556
C19	H27	1.086977
C19	H26	1.089536

Total SCF energy

	Value	Units
Total Energy	-2869.74097116	Eh
Nuclear Repulsion	2287.76391952	Eh
Electronic Energy	-5157.50489068	Eh
One Electron Energy	-8509.19935591	Eh
Two Electron Energy	3351.69446523	Eh
Potential Energy	-5733.29544067	Eh
Kinetic Energy	2863.55446951	Eh
Virial Ratio	2.00216043
Dispersion correction	-0.016824390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.06356	18.66864	-0.39491
y	-6.15878	6.16677	0.00799
z	-6.79320	6.42382	-0.36938
μ [Debye]			1.37460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74097116	Eh
Final Single Point Energy	-2869.75779555
Nuclear Repulsion	2287.76391952	Eh
Dispersion correction	-0.016824390	Eh

Report data

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