GENERAL INFO

Title: Dimethylvinphos_Z_CONF69_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384870
Program: Orca 5.0.4 - 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 1.727943
Cl2 C15 1.726849
Cl3 C16 1.714434
P4 O6 1.581918
P4 O5 1.615059
P4 O8 1.471407
P4 O7 1.588935
O5 C10 1.372425
O6 C17 1.433747
O7 C18 1.433062
C9 C12 1.394143
C9 C11 1.393208
C9 C10 1.474463
C10 C16 1.325175
C11 C13 1.386880
C12 C14 1.381656
C12 H19 1.082575
C13 C15 1.383975
C13 H20 1.081250
C14 C15 1.385913
C14 H21 1.081109
C16 H22 1.080882
C17 H24 1.089763
C17 H25 1.086792
C17 H23 1.090029
C18 H28 1.089715
C18 H27 1.089226
C18 H26 1.086251

Solvation input

CPCM Dielectric -0.02715551Eh

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 -2410.15401799 Eh
Nuclear Repulsion 1996.58816325 Eh
Electronic Energy -4406.74218125 Eh
One Electron Energy -7292.84031670 Eh
Two Electron Energy 2886.09813545 Eh
Potential Energy -4814.65666359 Eh
Kinetic Energy 2404.50264560 Eh
Virial Ratio 2.00235033
Dispersion correction -0.017180258 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.52934 8.22132 1.69198
y 6.22649 -5.25403 0.97246
z -10.54376 10.42116 -0.12260
μ [Debye] 4.97017

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15401799 Eh
Final Single Point Energy -2410.17119825
CPCM Dielectric -0.02715551 Eh
Nuclear Repulsion 1996.58816325 Eh
Dispersion correction -0.017180258 Eh

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