Tetrachlorvinphos_CONF65_gas

Title:	Tetrachlorvinphos_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390795
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_CONF65_gas
Cl	0.499309	-1.953492	2.205139
Cl	2.854852	1.743228	-2.186036
Cl	4.326554	-0.923447	-1.372428
Cl	-2.461276	2.291430	2.541143
P	-2.527108	-0.705111	-0.270693
O	-1.862655	-0.252141	1.134054
O	-2.622704	0.642650	-1.125706
O	-1.306475	-1.438900	-0.976403
O	-3.766936	-1.455302	-0.074047
C	0.461831	0.241104	0.625032
C	-0.826564	0.624044	1.231018
C	1.130123	-0.930123	0.978475
C	1.017322	1.047929	-0.357312
C	2.211623	0.713598	-0.974425
C	2.318311	-1.279281	0.365751
C	2.859082	-0.462232	-0.616046
C	-0.969706	1.775502	1.877345
C	-3.781435	1.470226	-1.023289
C	-1.501141	-2.116749	-2.213964
H	0.493017	1.942013	-0.664996
H	2.830568	-2.186997	0.651004
H	-0.132406	2.439386	2.035376
H	-3.835966	1.952904	-0.046851
H	-4.694184	0.898857	-1.191143
H	-3.689139	2.235049	-1.790460
H	-0.605039	-2.704573	-2.394573
H	-1.631195	-1.406570	-3.031420
H	-2.363255	-2.783043	-2.171813

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	1.717532
Cl2	C14	1.715192
Cl3	C16	1.714149
Cl4	C17	1.712189
P5	O7	1.598951
P5	O8	1.589471
P5	O6	1.618639
P5	O9	1.462405
O6	C11	1.360363
O7	C18	1.427595
O8	C19	1.424406
C10	C11	1.474389
C10	C13	1.387277
C10	C12	1.394026
C11	C17	1.328188
C12	C15	1.381714
C13	C14	1.385266
C13	H20	1.081181
C14	C16	1.389322
C15	C16	1.387057
C15	H21	1.080613
C17	H22	1.080179
C18	H23	1.090588
C18	H25	1.087209
C18	H24	1.089839
C19	H27	1.090643
C19	H28	1.090397
C19	H26	1.086810

Total SCF energy

	Value	Units
Total Energy	-2869.74066520	Eh
Nuclear Repulsion	2294.17174060	Eh
Electronic Energy	-5163.91240580	Eh
One Electron Energy	-8521.52854329	Eh
Two Electron Energy	3357.61613749	Eh
Potential Energy	-5733.29857886	Eh
Kinetic Energy	2863.55791367	Eh
Virial Ratio	2.00215912
Dispersion correction	-0.017253839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.52206	18.06695	0.54490
y	-0.55226	1.18101	0.62875
z	-9.48415	8.57412	-0.91003
μ [Debye]			3.13415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.7406652	Eh
Final Single Point Energy	-2869.75791904
Nuclear Repulsion	2294.1717406	Eh
Dispersion correction	-0.017253839	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License