Tetrachlorvinphos_CONF23_gas

Title:	Tetrachlorvinphos_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390813
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_CONF23_gas
Cl	0.384749	-0.185081	-3.024776
Cl	3.272427	0.105235	2.463446
Cl	4.665699	-1.223371	-0.033344
Cl	-2.654838	2.871411	-1.356375
P	-2.121760	-0.860692	0.587484
O	-1.727246	0.724827	0.448315
O	-1.540159	-1.283842	1.997221
O	-3.679630	-0.747097	0.888691
O	-1.678436	-1.678518	-0.539849
C	0.533682	0.540841	-0.406793
C	-0.809453	1.149374	-0.465889
C	1.159227	-0.064482	-1.495368
C	1.209057	0.562503	0.809339
C	2.476793	0.029306	0.945053
C	2.429736	-0.602004	-1.370266
C	3.092191	-0.555879	-0.156180
C	-1.104573	2.143855	-1.292909
C	-1.859068	-0.615846	3.211462
C	-4.584725	-0.465394	-0.178776
H	0.744068	1.027735	1.667916
H	2.903760	-1.071525	-2.220068
H	-0.372728	2.552363	-1.973301
H	-1.660799	0.455569	3.148779
H	-1.223010	-1.045898	3.980858
H	-2.902977	-0.768863	3.484250
H	-5.587457	-0.520946	0.236363
H	-4.486293	-1.196924	-0.980907
H	-4.419693	0.534910	-0.580556

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	1.718560
Cl2	C14	1.715901
Cl3	C16	1.713640
Cl4	C17	1.713677
P5	O8	1.590782
P5	O9	1.461593
P5	O7	1.582616
P5	O6	1.639780
O6	C11	1.363214
O7	C18	1.422077
O8	C19	1.427599
C10	C13	1.391250
C10	C11	1.475743
C10	C12	1.393814
C11	C17	1.326669
C12	C15	1.385198
C13	C14	1.381981
C13	H20	1.081578
C14	C16	1.390637
C15	C16	1.383828
C15	H21	1.080422
C17	H22	1.079541
C18	H23	1.091407
C18	H25	1.089758
C18	H24	1.086961
C19	H26	1.086691
C19	H28	1.090537
C19	H27	1.090064

Total SCF energy

	Value	Units
Total Energy	-2869.74070658	Eh
Nuclear Repulsion	2274.56726341	Eh
Electronic Energy	-5144.30796999	Eh
One Electron Energy	-8482.74096448	Eh
Two Electron Energy	3338.43299449	Eh
Potential Energy	-5733.27614423	Eh
Kinetic Energy	2863.53543765	Eh
Virial Ratio	2.00216700
Dispersion correction	-0.016954067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.85837	21.15241	-0.70595
y	-1.45214	2.16115	0.70901
z	8.50639	-7.81647	0.68992
μ [Debye]			3.08914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74070658	Eh
Final Single Point Energy	-2869.75766065
Nuclear Repulsion	2274.56726341	Eh
Dispersion correction	-0.016954067	Eh

Report data

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