Tetrachlorvinphos_CONF37_gas

Title:	Tetrachlorvinphos_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390808
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_CONF37_gas
Cl	-0.362857	-0.591330	-2.790908
Cl	3.567056	0.268903	1.936091
Cl	4.370202	-1.511108	-0.533228
Cl	-2.805673	2.966373	-1.163630
P	-1.944911	-0.398228	1.511853
O	-1.712164	1.035365	0.771409
O	-3.488693	-0.310444	1.846559
O	-1.816539	-1.410060	0.282033
O	-1.095777	-0.660007	2.673417
C	0.350631	0.527459	-0.410855
C	-0.943986	1.233028	-0.330941
C	0.718257	-0.282189	-1.485253
C	1.247137	0.661813	0.646052
C	2.487239	0.048917	0.625093
C	1.956180	-0.902014	-1.516401
C	2.844174	-0.735715	-0.467578
C	-1.321556	2.115593	-1.248111
C	-4.487731	-0.074809	0.858568
C	-0.990081	-2.569792	0.366738
H	0.976907	1.266438	1.500902
H	2.230116	-1.525402	-2.355457
H	-0.698950	2.350596	-2.098188
H	-4.503140	-0.870052	0.112395
H	-4.339442	0.883141	0.360125
H	-5.441563	-0.059941	1.379226
H	-1.428881	-3.317354	1.027263
H	0.010181	-2.327879	0.725474
H	-0.923101	-2.973969	-0.640062

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	1.723111
Cl2	C14	1.712634
Cl3	C16	1.712982
Cl4	C17	1.712766
P5	O9	1.462459
P5	O7	1.582086
P5	O8	1.597730
P5	O6	1.630220
O6	C11	1.358066
O7	C18	1.424685
O8	C19	1.426599
C10	C12	1.394636
C10	C13	1.392417
C10	C11	1.476566
C11	C17	1.327660
C12	C15	1.384777
C13	H20	1.081371
C13	C14	1.383450
C14	C16	1.391754
C15	H21	1.080587
C15	C16	1.384275
C17	H22	1.079581
C18	H24	1.090001
C18	H25	1.086785
C18	H23	1.090607
C19	H28	1.086964
C19	H26	1.089811
C19	H27	1.089834

Total SCF energy

	Value	Units
Total Energy	-2869.73880292	Eh
Nuclear Repulsion	2304.84608666	Eh
Electronic Energy	-5174.58488957	Eh
One Electron Energy	-8542.64881916	Eh
Two Electron Energy	3368.06392958	Eh
Potential Energy	-5733.27131444	Eh
Kinetic Energy	2863.53251152	Eh
Virial Ratio	2.00216735
Dispersion correction	-0.018673314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.94914	17.54798	-0.40116
y	-7.35223	6.87164	-0.48059
z	2.10645	-3.45747	-1.35101
μ [Debye]			3.78474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.73880292	Eh
Final Single Point Energy	-2869.75747623
Nuclear Repulsion	2304.84608666	Eh
Dispersion correction	-0.018673314	Eh

Report data

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