Tetrachlorvinphos_CONF91_gas

Title:	Tetrachlorvinphos_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390778
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_CONF91_gas
Cl	-0.182652	-0.505493	2.684121
Cl	3.521742	0.242966	-2.236692
Cl	4.302423	-1.754811	0.067323
Cl	-2.196474	3.644959	0.382197
P	-2.358266	-0.396170	-0.727069
O	-1.959938	0.691063	0.417918
O	-1.492217	-1.672033	-0.307989
O	-3.830351	-0.736684	-0.263380
O	-2.208679	0.058787	-2.109871
C	0.465146	0.593940	0.299109
C	-0.786144	1.374481	0.353472
C	0.825208	-0.299762	1.307755
C	1.312271	0.734200	-0.791831
C	2.503613	0.029335	-0.874707
C	2.004789	-1.016034	1.233039
C	2.846981	-0.853323	0.141800
C	-0.771717	2.702170	0.367094
C	-0.661233	-2.378669	-1.223685
C	-4.144222	-1.221242	1.038217
H	1.026351	1.395051	-1.598733
H	2.279331	-1.697947	2.025228
H	0.158202	3.251483	0.392088
H	0.352950	-2.396128	-0.826337
H	-0.652052	-1.915589	-2.209092
H	-1.026487	-3.401055	-1.312257
H	-5.214719	-1.410495	1.050997
H	-3.904818	-0.483467	1.804644
H	-3.616921	-2.150414	1.257639

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	1.718281
Cl2	C14	1.713834
Cl3	C16	1.713633
Cl4	C17	1.708512
P5	O9	1.463388
P5	O6	1.628415
P5	O8	1.580504
P5	O7	1.597966
O6	C11	1.359782
O7	C18	1.424208
O8	C19	1.423891
C10	C12	1.394889
C10	C13	1.388324
C10	C11	1.475780
C11	C17	1.327837
C12	C15	1.382042
C13	C14	1.386722
C13	H20	1.081464
C14	C16	1.389343
C15	H21	1.080714
C15	C16	1.388007
C17	H22	1.080333
C18	H24	1.088832
C18	H25	1.089279
C18	H23	1.089384
C19	H27	1.090430
C19	H28	1.090666
C19	H26	1.087172

Total SCF energy

	Value	Units
Total Energy	-2869.74004239	Eh
Nuclear Repulsion	2304.49744460	Eh
Electronic Energy	-5174.23748698	Eh
One Electron Energy	-8542.05537457	Eh
Two Electron Energy	3367.81788759	Eh
Potential Energy	-5733.28685360	Eh
Kinetic Energy	2863.54681121	Eh
Virial Ratio	2.00216278
Dispersion correction	-0.018297860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.28852	15.68104	0.39252
y	-10.15583	9.20022	-0.95560
z	-0.01445	1.04235	1.02789
μ [Debye]			3.70424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74004239	Eh
Final Single Point Energy	-2869.75834025
Nuclear Repulsion	2304.4974446	Eh
Dispersion correction	-0.018297860	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License