GENERAL INFO

Title: Dimethylvinphos_E_CONF46_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384968
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 1.723604
Cl2 C15 1.726603
Cl3 C16 1.715994
P4 O8 1.472495
P4 O7 1.578540
P4 O5 1.617297
P4 O6 1.589135
O5 C10 1.377816
O6 C17 1.432672
O7 C18 1.432729
C9 C11 1.392804
C9 C10 1.474283
C9 C12 1.393868
C10 C16 1.326665
C11 C13 1.386939
C12 C14 1.381748
C12 H19 1.082548
C13 H20 1.081213
C13 C15 1.383285
C14 C15 1.386291
C14 H21 1.081175
C16 H22 1.082295
C17 H24 1.086862
C17 H25 1.090733
C17 H23 1.089773
C18 H27 1.086429
C18 H26 1.090242
C18 H28 1.089157

Solvation input

CPCM Dielectric -0.02644280Eh

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 -2410.15067169 Eh
Nuclear Repulsion 2012.69151839 Eh
Electronic Energy -4422.84219008 Eh
One Electron Energy -7325.04419575 Eh
Two Electron Energy 2902.20200567 Eh
Potential Energy -4814.64547643 Eh
Kinetic Energy 2404.49480474 Eh
Virial Ratio 2.00235221
Dispersion correction -0.017310664 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.09705 14.07235 0.97530
y -14.28924 12.99966 -1.28959
z -0.94786 1.04925 0.10140
μ [Debye] 4.11781

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15067169 Eh
Final Single Point Energy -2410.16798235
CPCM Dielectric -0.0264428 Eh
Nuclear Repulsion 2012.69151839 Eh
Dispersion correction -0.017310664 Eh

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