Tetrachlorvinphos_CONF38_gas

Title:	Tetrachlorvinphos_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390807
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_CONF38_gas
Cl	-0.329139	-0.445619	-2.811280
Cl	3.587798	0.193360	1.962553
Cl	4.385816	-1.497926	-0.571418
Cl	-2.793250	3.016728	-1.027030
P	-1.887633	-0.483078	1.432069
O	-1.679817	1.010239	0.814467
O	-3.366268	-0.360130	1.983183
O	-1.962516	-1.347781	0.089865
O	-0.913492	-0.921181	2.431692
C	0.384154	0.569303	-0.385297
C	-0.910169	1.271008	-0.276137
C	0.747566	-0.203088	-1.487672
C	1.279869	0.658241	0.676994
C	2.513480	0.035561	0.638037
C	1.980418	-0.832225	-1.538375
C	2.866396	-0.712019	-0.481745
C	-1.297296	2.191131	-1.150482
C	-4.466774	0.042772	1.172542
C	-1.323430	-2.620717	0.009636
H	1.011083	1.230608	1.553895
H	2.252042	-1.425766	-2.399429
H	-0.677575	2.473880	-1.988022
H	-5.349105	0.003991	1.806050
H	-4.607277	-0.632055	0.327279
H	-4.337643	1.059402	0.801431
H	-1.836206	-3.359641	0.626163
H	-0.280517	-2.564248	0.320449
H	-1.373637	-2.925523	-1.032392

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	1.723384
Cl2	C14	1.712718
Cl3	C16	1.712988
Cl4	C17	1.713105
P5	O7	1.582784
P5	O9	1.462919
P5	O8	1.598384
P5	O6	1.629299
O6	C11	1.360065
O7	C18	1.424985
O8	C19	1.426616
C10	C11	1.476339
C10	C12	1.394233
C10	C13	1.392364
C11	C17	1.327017
C12	C15	1.385030
C13	H20	1.081113
C13	C14	1.382405
C14	C16	1.391883
C15	H21	1.080502
C15	C16	1.384151
C17	H22	1.079571
C18	H23	1.086897
C18	H25	1.089924
C18	H24	1.090689
C19	H28	1.086853
C19	H26	1.090437
C19	H27	1.089707

Total SCF energy

	Value	Units
Total Energy	-2869.73951036	Eh
Nuclear Repulsion	2304.04341749	Eh
Electronic Energy	-5173.78292785	Eh
One Electron Energy	-8541.24996133	Eh
Two Electron Energy	3367.46703348	Eh
Potential Energy	-5733.27630722	Eh
Kinetic Energy	2863.53679686	Eh
Virial Ratio	2.00216610
Dispersion correction	-0.018432849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.15683	18.52598	-0.63085
y	-7.06833	6.74381	-0.32452
z	2.04425	-3.26734	-1.22309
μ [Debye]			3.59395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.73951036	Eh
Final Single Point Energy	-2869.75794321
Nuclear Repulsion	2304.04341749	Eh
Dispersion correction	-0.018432849	Eh

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