Tetrachlorvinphos_CONF69_gas

Title:	Tetrachlorvinphos_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390791
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_CONF69_gas
Cl	-0.177493	-1.063827	-2.732315
Cl	3.570710	0.786960	1.853158
Cl	4.487385	-1.460327	-0.154551
Cl	-2.577581	3.112108	-1.146577
P	-2.071197	-0.495883	0.968402
O	-1.982364	0.299174	-0.445360
O	-3.633443	-0.759445	1.061673
O	-1.512348	-1.924768	0.564108
O	-1.421023	0.193266	2.091597
C	0.436712	0.455648	-0.586768
C	-0.896093	1.080937	-0.702876
C	0.851499	-0.551008	-1.455936
C	1.293149	0.847795	0.432753
C	2.545969	0.274142	0.577318
C	2.097387	-1.135186	-1.320409
C	2.947082	-0.722778	-0.304799
C	-1.045712	2.349318	-1.059466
C	-4.501816	0.312596	1.428363
C	-0.941090	-2.787110	1.544511
H	0.963630	1.597482	1.137871
H	2.414847	-1.908077	-2.005503
H	-0.199178	2.961663	-1.332584
H	-4.473638	1.112732	0.687318
H	-4.239669	0.718161	2.405691
H	-5.506908	-0.098689	1.468394
H	-1.718526	-3.273145	2.135032
H	-0.267675	-2.247787	2.210256
H	-0.380527	-3.545923	1.004511

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	1.717833
Cl2	C14	1.714889
Cl3	C16	1.714376
Cl4	C17	1.713493
P5	O6	1.624417
P5	O8	1.586656
P5	O7	1.587066
P5	O9	1.469428
O6	C11	1.362884
O7	C18	1.427517
O8	C19	1.425188
C10	C12	1.393147
C10	C13	1.388051
C10	C11	1.476766
C11	C17	1.326021
C12	C15	1.382703
C13	C14	1.385473
C13	H20	1.080650
C14	C16	1.390277
C15	C16	1.386912
C15	H21	1.080507
C17	H22	1.079898
C18	H23	1.090944
C18	H24	1.090126
C18	H25	1.086723
C19	H28	1.087027
C19	H26	1.090574
C19	H27	1.089758

Total SCF energy

	Value	Units
Total Energy	-2869.74334193	Eh
Nuclear Repulsion	2288.39168387	Eh
Electronic Energy	-5158.13502580	Eh
One Electron Energy	-8510.37203286	Eh
Two Electron Energy	3352.23700706	Eh
Potential Energy	-5733.29808505	Eh
Kinetic Energy	2863.55474312	Eh
Virial Ratio	2.00216116
Dispersion correction	-0.017172842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.01541	17.69950	-0.31591
y	-5.79874	5.32734	-0.47140
z	9.37173	-9.35640	0.01533
μ [Debye]			1.44290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74334193	Eh
Final Single Point Energy	-2869.76051477
Nuclear Repulsion	2288.39168387	Eh
Dispersion correction	-0.017172842	Eh

Report data

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