Tetrachlorvinphos_CONF70_gas

Title:	Tetrachlorvinphos_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390790
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_CONF70_gas
Cl	-0.172185	-1.161918	-2.656848
Cl	3.582425	0.915415	1.824358
Cl	4.505315	-1.412637	-0.083989
Cl	-2.594347	3.065386	-1.224731
P	-2.086123	-0.501090	0.970756
O	-1.983855	0.274081	-0.453278
O	-3.648520	-0.769140	1.042929
O	-1.518426	-1.935234	0.598759
O	-1.452520	0.206079	2.091378
C	0.435415	0.448269	-0.576042
C	-0.902085	1.058197	-0.716213
C	0.855504	-0.590268	-1.404901
C	1.293813	0.891879	0.420560
C	2.552965	0.336728	0.581151
C	2.107050	-1.157827	-1.250915
C	2.957774	-0.695028	-0.258390
C	-1.057839	2.316529	-1.105317
C	-4.530143	0.311853	1.345118
C	-0.927259	-2.765889	1.594079
H	0.961845	1.668682	1.094838
H	2.428721	-1.955772	-1.904669
H	-0.213697	2.929061	-1.385187
H	-5.532906	-0.104915	1.389191
H	-4.495977	1.076184	0.567495
H	-4.286725	0.765207	2.306304
H	-0.270731	-2.199061	2.254130
H	-0.344841	-3.518250	1.068329
H	-1.694126	-3.262737	2.189735

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	1.717644
Cl2	C14	1.714710
Cl3	C16	1.714719
Cl4	C17	1.713448
P5	O6	1.624568
P5	O8	1.586641
P5	O7	1.586866
P5	O9	1.468787
O6	C11	1.361690
O7	C18	1.427278
O8	C19	1.424826
C10	C12	1.393571
C10	C13	1.388111
C10	C11	1.476674
C11	C17	1.326296
C12	C15	1.382824
C13	C14	1.385441
C13	H20	1.080868
C14	C16	1.390403
C15	C16	1.386730
C15	H21	1.080547
C17	H22	1.079860
C18	H24	1.090902
C18	H25	1.090257
C18	H23	1.086817
C19	H27	1.087047
C19	H28	1.090756
C19	H26	1.089950

Total SCF energy

	Value	Units
Total Energy	-2869.74334409	Eh
Nuclear Repulsion	2288.32583233	Eh
Electronic Energy	-5158.06917642	Eh
One Electron Energy	-8510.22274230	Eh
Two Electron Energy	3352.15356588	Eh
Potential Energy	-5733.29959880	Eh
Kinetic Energy	2863.55625472	Eh
Virial Ratio	2.00216063
Dispersion correction	-0.017179163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.06098	17.76030	-0.30068
y	-5.76507	5.30428	-0.46078
z	9.18006	-9.18343	-0.00337
μ [Debye]			1.39855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74334409	Eh
Final Single Point Energy	-2869.76052325
Nuclear Repulsion	2288.32583233	Eh
Dispersion correction	-0.017179163	Eh

Report data

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