Tetrachlorvinphos_CONF98_gas

Title:	Tetrachlorvinphos_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390773
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_CONF98_gas
Cl	0.527263	-1.535296	2.459306
Cl	3.141047	1.241537	-2.439529
Cl	4.612342	-1.096320	-0.926396
Cl	-2.495052	1.886751	2.642406
P	-2.042024	-0.323163	-1.030278
O	-1.717854	0.928416	-0.022759
O	-2.039284	-1.593573	-0.088513
O	-3.585781	-0.061730	-1.304925
O	-1.151298	-0.409483	-2.187168
C	0.585973	0.350371	0.489889
C	-0.730261	0.866615	0.912951
C	1.236957	-0.706725	1.123125
C	1.198171	0.925286	-0.619847
C	2.429980	0.494907	-1.071005
C	2.474837	-1.145012	0.683531
C	3.076890	-0.543700	-0.407395
C	-0.957666	1.323114	2.139177
C	-2.933835	-1.776423	1.006620
C	-4.006303	0.861201	-2.305738
H	0.700243	1.728229	-1.144791
H	2.969362	-1.965450	1.183249
H	-0.179787	1.357006	2.886892
H	-3.017935	-0.883949	1.627966
H	-2.526189	-2.584068	1.608304
H	-3.924048	-2.056097	0.648606
H	-3.438107	0.736372	-3.227605
H	-3.903324	1.888162	-1.952484
H	-5.056422	0.659106	-2.502502

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	1.724986
Cl2	C14	1.713456
Cl3	C16	1.712415
Cl4	C17	1.713033
P5	O8	1.589643
P5	O7	1.581414
P5	O9	1.462614
P5	O6	1.639094
O6	C11	1.361878
O7	C18	1.425823
O8	C19	1.424874
C10	C13	1.391700
C10	C11	1.475792
C10	C12	1.393636
C11	C17	1.328057
C12	C15	1.384805
C13	C14	1.380624
C13	H20	1.080840
C14	C16	1.391968
C15	C16	1.383533
C15	H21	1.080459
C17	H22	1.079501
C18	H25	1.089456
C18	H24	1.086503
C18	H23	1.090712
C19	H27	1.090890
C19	H26	1.090077
C19	H28	1.087340

Total SCF energy

	Value	Units
Total Energy	-2869.73958115	Eh
Nuclear Repulsion	2287.50834821	Eh
Electronic Energy	-5157.24792936	Eh
One Electron Energy	-8508.58567172	Eh
Two Electron Energy	3351.33774236	Eh
Potential Energy	-5733.27836261	Eh
Kinetic Energy	2863.53878146	Eh
Virial Ratio	2.00216543
Dispersion correction	-0.017522452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.40444	22.39826	-1.00618
y	-1.42218	1.56149	0.13931
z	-2.24750	2.97804	0.73053
μ [Debye]			3.18029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.73958115	Eh
Final Single Point Energy	-2869.7571036
Nuclear Repulsion	2287.50834821	Eh
Dispersion correction	-0.017522452	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License