Tetrachlorvinphos_CONF86_gas

Title:	Tetrachlorvinphos_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390781
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_CONF86_gas
Cl	-0.264313	-0.487956	2.690399
Cl	3.558371	0.181826	-2.151473
Cl	4.250946	-1.825604	0.173879
Cl	-2.198549	3.654572	0.247574
P	-2.370298	-0.388444	-0.739008
O	-1.972014	0.705438	0.398920
O	-1.463193	-1.640476	-0.335386
O	-3.825361	-0.763434	-0.248820
O	-2.255912	0.067406	-2.124325
C	0.452436	0.593373	0.315343
C	-0.794167	1.382731	0.329752
C	0.776261	-0.301577	1.335336
C	1.327387	0.716868	-0.755622
C	2.508015	-0.008609	-0.810416
C	1.943876	-1.038987	1.287975
C	2.812626	-0.894922	0.215069
C	-0.776137	2.710093	0.296658
C	-0.669797	-2.353215	-1.279111
C	-4.108240	-1.209061	1.073639
H	1.070211	1.378009	-1.572000
H	2.188572	-1.723953	2.087237
H	0.154361	3.258514	0.319894
H	-0.595987	-1.828629	-2.230298
H	-1.107050	-3.336963	-1.447706
H	0.326940	-2.473465	-0.856915
H	-3.959629	-0.408852	1.798572
H	-3.491330	-2.064109	1.352007
H	-5.152840	-1.509268	1.084849

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	1.718641
Cl2	C14	1.714044
Cl3	C16	1.713660
Cl4	C17	1.708129
P5	O9	1.462869
P5	O6	1.627909
P5	O8	1.580541
P5	O7	1.597916
O6	C11	1.360453
O7	C18	1.424111
O8	C19	1.423904
C10	C12	1.395057
C10	C13	1.388437
C10	C11	1.475572
C11	C17	1.327897
C12	C15	1.381789
C13	C14	1.386795
C13	H20	1.081536
C14	C16	1.389229
C15	H21	1.080682
C15	C16	1.388023
C17	H22	1.080339
C18	H23	1.088759
C18	H24	1.089667
C18	H25	1.089125
C19	H26	1.089930
C19	H27	1.090492
C19	H28	1.086940

Total SCF energy

	Value	Units
Total Energy	-2869.73993677	Eh
Nuclear Repulsion	2306.85805493	Eh
Electronic Energy	-5176.59799171	Eh
One Electron Energy	-8546.77287795	Eh
Two Electron Energy	3370.17488625	Eh
Potential Energy	-5733.29338717	Eh
Kinetic Energy	2863.55345039	Eh
Virial Ratio	2.00216042
Dispersion correction	-0.018358704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.08138	15.49430	0.41292
y	-9.90503	8.96874	-0.93630
z	-0.15346	1.18921	1.03575
μ [Debye]			3.70086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.73993677	Eh
Final Single Point Energy	-2869.75829548
Nuclear Repulsion	2306.85805493	Eh
Dispersion correction	-0.018358704	Eh

Report data

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