Tetrachlorvinphos_CONF31_gas

Title:	Tetrachlorvinphos_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390809
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_CONF31_gas
Cl	0.677788	-2.153540	1.884691
Cl	2.722362	2.125976	-2.111067
Cl	4.347810	-0.532948	-1.640093
Cl	-2.313201	1.832700	3.000994
P	-2.177654	-0.931520	-0.403386
O	-1.829981	-0.329275	1.065454
O	-3.717918	-1.244094	-0.217775
O	-2.083917	0.399772	-1.291342
O	-1.383739	-2.068835	-0.865736
C	0.502151	0.202936	0.582638
C	-0.758727	0.471327	1.302588
C	1.224615	-0.974728	0.767967
C	0.989471	1.145275	-0.312508
C	2.169311	0.935712	-1.006199
C	2.404661	-1.194992	0.082171
C	2.880189	-0.241781	-0.805145
C	-0.854085	1.461414	2.181554
C	-4.659053	-0.272125	0.228574
C	-1.595174	0.332009	-2.629744
H	0.427862	2.054200	-0.478526
H	2.960516	-2.108482	0.237198
H	-0.000537	2.069274	2.441998
H	-5.631816	-0.756790	0.223890
H	-4.689137	0.589813	-0.438850
H	-4.433067	0.066188	1.239578
H	-1.519495	1.355946	-2.985813
H	-2.279487	-0.217449	-3.276426
H	-0.614269	-0.138599	-2.673279

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	1.713386
Cl2	C14	1.715613
Cl3	C16	1.713426
Cl4	C17	1.714163
P5	O7	1.582582
P5	O9	1.462038
P5	O6	1.625136
P5	O8	1.602994
O6	C11	1.358227
O7	C18	1.424671
O8	C19	1.426458
C10	C11	1.476542
C10	C13	1.388081
C10	C12	1.393985
C11	C17	1.327383
C12	C15	1.382513
C13	C14	1.384611
C13	H20	1.081255
C14	C16	1.390058
C15	H21	1.080496
C15	C16	1.386387
C17	H22	1.079754
C18	H25	1.089796
C18	H23	1.086826
C18	H24	1.090549
C19	H26	1.086720
C19	H27	1.090131
C19	H28	1.088826

Total SCF energy

	Value	Units
Total Energy	-2869.74047575	Eh
Nuclear Repulsion	2299.56972453	Eh
Electronic Energy	-5169.31020028	Eh
One Electron Energy	-8532.46824039	Eh
Two Electron Energy	3363.15804011	Eh
Potential Energy	-5733.29325166	Eh
Kinetic Energy	2863.55277591	Eh
Virial Ratio	2.00216085
Dispersion correction	-0.017895451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.24168	19.75706	-0.48462
y	1.87373	-0.74288	1.13086
z	-6.57399	6.26149	-0.31250
μ [Debye]			3.22653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74047575	Eh
Final Single Point Energy	-2869.7583712
Nuclear Repulsion	2299.56972453	Eh
Dispersion correction	-0.017895451	Eh

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