GENERAL INFO

Title: Dimethylvinphos_E_CONF86_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384956
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C11 1.725916
Cl2 C15 1.726985
Cl3 C16 1.717237
P4 O8 1.472526
P4 O7 1.590042
P4 O5 1.612656
P4 O6 1.585862
O5 C10 1.380878
O6 C17 1.435142
O7 C18 1.434672
C9 C12 1.390866
C9 C10 1.473873
C9 C11 1.392151
C10 C16 1.325821
C11 C13 1.384551
C12 H19 1.081740
C12 C14 1.384215
C13 C15 1.385157
C13 H20 1.081145
C14 C15 1.385364
C14 H21 1.081167
C16 H22 1.081701
C17 H23 1.089903
C17 H25 1.086618
C17 H24 1.089966
C18 H28 1.090311
C18 H27 1.089506
C18 H26 1.086681

Solvation input

CPCM Dielectric -0.02615540Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2410.15298357 Eh
Nuclear Repulsion 1963.02412349 Eh
Electronic Energy -4373.17710706 Eh
One Electron Energy -7225.67047343 Eh
Two Electron Energy 2852.49336637 Eh
Potential Energy -4814.63659707 Eh
Kinetic Energy 2404.48361349 Eh
Virial Ratio 2.00235783
Dispersion correction -0.016327711 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.21648 20.45674 -0.75974
y -9.73711 9.11481 -0.62230
z -4.12928 2.04797 -2.08132
μ [Debye] 5.84964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15298357 Eh
Final Single Point Energy -2410.16931128
CPCM Dielectric -0.0261554 Eh
Nuclear Repulsion 1963.02412349 Eh
Dispersion correction -0.016327711 Eh

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