Tetrachlorvinphos_CONF93_gas

Title:	Tetrachlorvinphos_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390776
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_CONF93_gas
Cl	0.263949	-0.501645	2.803470
Cl	3.262579	0.329098	-2.565715
Cl	4.491329	-1.497458	-0.312307
Cl	-2.315233	3.385480	0.907090
P	-2.227534	-0.487279	-0.690643
O	-1.873066	0.481028	0.572069
O	-1.689343	-1.910214	-0.208685
O	-3.795530	-0.598100	-0.545093
O	-1.741449	-0.007711	-1.986632
C	0.542173	0.566361	0.337645
C	-0.751279	1.251830	0.539199
C	1.087293	-0.266912	1.313077
C	1.229498	0.726726	-0.858181
C	2.447219	0.101245	-1.075113
C	2.300564	-0.899268	1.108950
C	2.984645	-0.712772	-0.083423
C	-0.827006	2.564648	0.708176
C	-0.677467	-2.617571	-0.921038
C	-4.462618	-0.936587	0.665373
H	0.794362	1.336014	-1.637761
H	2.722571	-1.531365	1.877189
H	0.061078	3.178017	0.748802
H	-0.855509	-3.678424	-0.762009
H	0.308968	-2.361843	-0.533688
H	-0.704821	-2.403061	-1.988249
H	-4.097868	-1.878642	1.076962
H	-5.516530	-1.043538	0.421546
H	-4.348386	-0.148443	1.409820

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	1.718798
Cl2	C14	1.714241
Cl3	C16	1.714123
Cl4	C17	1.711184
P5	O9	1.464873
P5	O6	1.630248
P5	O7	1.595831
P5	O8	1.578632
O6	C11	1.361478
O7	C18	1.425375
O8	C19	1.422957
C10	C12	1.393904
C10	C13	1.388572
C10	C11	1.477670
C11	C17	1.325813
C12	C15	1.383318
C13	C14	1.386048
C13	H20	1.080889
C14	C16	1.391007
C15	H21	1.080661
C15	C16	1.387264
C17	H22	1.080076
C18	H24	1.090179
C18	H23	1.087381
C18	H25	1.088899
C19	H26	1.090833
C19	H27	1.087024
C19	H28	1.090147

Total SCF energy

	Value	Units
Total Energy	-2869.74064569	Eh
Nuclear Repulsion	2295.16829745	Eh
Electronic Energy	-5164.90894314	Eh
One Electron Energy	-8523.60453800	Eh
Two Electron Energy	3358.69559486	Eh
Potential Energy	-5733.28199136	Eh
Kinetic Energy	2863.54134567	Eh
Virial Ratio	2.00216491
Dispersion correction	-0.017982214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.85220	16.90544	0.05324
y	-9.91271	9.04972	-0.86298
z	0.07363	0.86265	0.93628
μ [Debye]			3.23937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74064569	Eh
Final Single Point Energy	-2869.7586279
Nuclear Repulsion	2295.16829745	Eh
Dispersion correction	-0.017982214	Eh

Report data

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