Tetrachlorvinphos_CONF89_gas

Title:	Tetrachlorvinphos_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390779
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_CONF89_gas
Cl	0.421868	-1.543126	-2.516336
Cl	2.933638	1.184269	2.458922
Cl	4.362136	-1.261876	1.078922
Cl	-2.459078	2.716694	-1.973136
P	-2.632728	-0.556437	0.284240
O	-1.888139	-0.055153	-1.062643
O	-1.495378	-1.267012	1.154517
O	-2.785064	0.823525	1.057812
O	-3.820557	-1.359894	-0.005559
C	0.453574	0.298217	-0.534355
C	-0.836567	0.812701	-1.031131
C	1.098623	-0.785533	-1.127394
C	1.046374	0.888718	0.573441
C	2.249748	0.427399	1.080880
C	2.297414	-1.260711	-0.628782
C	2.876509	-0.656117	0.476449
C	-0.968374	2.063867	-1.454651
C	-1.198226	-2.645884	0.958639
C	-3.558383	0.904635	2.250286
H	0.542730	1.709777	1.064831
H	2.791306	-2.096786	-1.103246
H	-0.119472	2.730412	-1.505911
H	-0.857070	-2.843729	-0.059391
H	-2.066910	-3.270322	1.168237
H	-0.396901	-2.893951	1.650762
H	-3.661946	1.960540	2.487676
H	-3.057254	0.402029	3.078874
H	-4.549737	0.472229	2.111985

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	1.720786
Cl2	C14	1.714514
Cl3	C16	1.713769
Cl4	C17	1.707984
P5	O7	1.598707
P5	O6	1.618577
P5	O9	1.463033
P5	O8	1.589313
O6	C11	1.363806
O7	C18	1.424063
O8	C19	1.423585
C10	C11	1.475108
C10	C13	1.388278
C10	C12	1.393663
C11	C17	1.327463
C12	C15	1.382573
C13	H20	1.081323
C13	C14	1.385070
C14	C16	1.390026
C15	C16	1.386514
C15	H21	1.080771
C17	H22	1.080530
C18	H24	1.090168
C18	H23	1.091749
C18	H25	1.087517
C19	H27	1.091009
C19	H28	1.090360
C19	H26	1.087205

Total SCF energy

	Value	Units
Total Energy	-2869.74017340	Eh
Nuclear Repulsion	2294.56808790	Eh
Electronic Energy	-5164.30826130	Eh
One Electron Energy	-8522.25018308	Eh
Two Electron Energy	3357.94192178	Eh
Potential Energy	-5733.29504886	Eh
Kinetic Energy	2863.55487546	Eh
Virial Ratio	2.00216001
Dispersion correction	-0.017583705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.37347	16.22351	0.85004
y	-4.52452	4.69651	0.17199
z	9.32848	-8.37175	0.95673
μ [Debye]			3.28224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.7401734	Eh
Final Single Point Energy	-2869.7577571
Nuclear Repulsion	2294.5680879	Eh
Dispersion correction	-0.017583705	Eh

Report data

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