GENERAL INFO

Title: Dimethylvinphos_E_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384964
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 1.725418
Cl2 C15 1.727253
Cl3 C16 1.714273
P4 O8 1.473407
P4 O6 1.583112
P4 O7 1.582684
P4 O5 1.620390
O5 C10 1.380680
O6 C17 1.434573
O7 C18 1.433836
C9 C10 1.475163
C9 C11 1.392302
C9 C12 1.392856
C10 C16 1.325931
C11 C13 1.386403
C12 C14 1.382238
C12 H19 1.082333
C13 H20 1.081342
C13 C15 1.384195
C14 C15 1.386057
C14 H21 1.081093
C16 H22 1.082350
C17 H23 1.090387
C17 H24 1.089479
C17 H25 1.086913
C18 H28 1.089121
C18 H27 1.090129
C18 H26 1.086957

Solvation input

CPCM Dielectric -0.02456009Eh

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 -2410.15172806 Eh
Nuclear Repulsion 1987.13260205 Eh
Electronic Energy -4397.28433012 Eh
One Electron Energy -7274.84514606 Eh
Two Electron Energy 2877.56081594 Eh
Potential Energy -4814.65330514 Eh
Kinetic Energy 2404.50157708 Eh
Virial Ratio 2.00234982
Dispersion correction -0.016207818 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.49795 19.62829 -0.86967
y -7.85366 7.32926 -0.52440
z -4.83330 3.55947 -1.27383
μ [Debye] 4.14083

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15172806 Eh
Final Single Point Energy -2410.16793588
CPCM Dielectric -0.02456009 Eh
Nuclear Repulsion 1987.13260205 Eh
Dispersion correction -0.016207818 Eh

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