GENERAL INFO

Title: Dimethylvinphos_E_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384967
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 1.725127
Cl2 C15 1.727038
Cl3 C16 1.715051
P4 O8 1.472165
P4 O6 1.588246
P4 O7 1.580580
P4 O5 1.615811
O5 C10 1.378308
O6 C17 1.432274
O7 C18 1.433212
C9 C10 1.473530
C9 C12 1.393364
C9 C11 1.392518
C10 C16 1.326084
C11 C13 1.386838
C12 C14 1.381866
C12 H19 1.082467
C13 H20 1.081259
C13 C15 1.384021
C14 H21 1.081089
C14 C15 1.386255
C16 H22 1.082345
C17 H25 1.089539
C17 H24 1.090202
C17 H23 1.086638
C18 H28 1.089207
C18 H27 1.086681
C18 H26 1.090332

Solvation input

CPCM Dielectric -0.02614347Eh

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 -2410.15160547 Eh
Nuclear Repulsion 2012.21595834 Eh
Electronic Energy -4422.36756381 Eh
One Electron Energy -7324.08338485 Eh
Two Electron Energy 2901.71582104 Eh
Potential Energy -4814.64936425 Eh
Kinetic Energy 2404.49775878 Eh
Virial Ratio 2.00235136
Dispersion correction -0.017395770 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.90882 12.80730 0.89849
y -14.28122 13.49336 -0.78786
z 1.40210 -0.53882 0.86328
μ [Debye] 3.74711

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15160547 Eh
Final Single Point Energy -2410.16900124
CPCM Dielectric -0.02614347 Eh
Nuclear Repulsion 2012.21595834 Eh
Dispersion correction -0.017395770 Eh

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