Tetrachlorvinphos_CONF100_gas

Title:	Tetrachlorvinphos_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390823
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_CONF100_gas
Cl	0.099900	1.362964	2.526549
Cl	3.436439	-1.220365	-2.029123
Cl	4.501610	-1.170969	0.934212
Cl	-2.642160	3.166526	-0.650426
P	-2.296749	-0.890581	-0.623541
O	-1.615799	0.460873	-1.208106
O	-1.171309	-1.951018	-0.991370
O	-2.130644	-0.766623	0.959264
O	-3.650976	-1.118363	-1.130498
C	0.515539	0.679235	-0.082244
C	-0.783531	1.255224	-0.474856
C	1.002373	0.682719	1.223791
C	1.289868	0.069931	-1.065781
C	2.517129	-0.494490	-0.776406
C	2.229922	0.116860	1.527411
C	2.990054	-0.471255	0.532126
C	-1.121476	2.513572	-0.218718
C	-1.418731	-3.342789	-0.815081
C	-3.137172	-0.117649	1.735559
H	0.926479	0.042351	-2.083704
H	2.593248	0.122728	2.544947
H	-0.446227	3.192877	0.279769
H	-1.426644	-3.606884	0.243379
H	-0.604694	-3.871338	-1.304504
H	-2.363907	-3.640471	-1.269708
H	-2.844743	-0.225510	2.776653
H	-4.112302	-0.578060	1.579614
H	-3.202812	0.944857	1.496134

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	1.724636
Cl2	C14	1.715029
Cl3	C16	1.713498
Cl4	C17	1.710322
P5	O8	1.596317
P5	O7	1.589478
P5	O9	1.463838
P5	O6	1.622294
O6	C11	1.364302
O7	C18	1.424543
O8	C19	1.427200
C10	C11	1.474276
C10	C13	1.392186
C10	C12	1.393825
C11	C17	1.327875
C12	C15	1.385373
C13	C14	1.381477
C13	H20	1.081194
C14	C16	1.391565
C15	H21	1.080472
C15	C16	1.383572
C17	H22	1.079771
C18	H23	1.090938
C18	H25	1.090256
C18	H24	1.086994
C19	H27	1.089576
C19	H28	1.091124
C19	H26	1.086750

Total SCF energy

	Value	Units
Total Energy	-2869.73967911	Eh
Nuclear Repulsion	2298.08546984	Eh
Electronic Energy	-5167.82514895	Eh
One Electron Energy	-8529.30753657	Eh
Two Electron Energy	3361.48238762	Eh
Potential Energy	-5733.28197808	Eh
Kinetic Energy	2863.54229897	Eh
Virial Ratio	2.00216424
Dispersion correction	-0.017762548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.21441	16.86915	0.65474
y	-9.25556	8.96007	-0.29549
z	3.51054	-2.44145	1.06910
μ [Debye]			3.27385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.73967911	Eh
Final Single Point Energy	-2869.75744166
Nuclear Repulsion	2298.08546984	Eh
Dispersion correction	-0.017762548	Eh

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