GENERAL INFO

Title: Dimethylvinphos_Z_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384882
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 1.727847
Cl2 C15 1.726430
Cl3 C16 1.715808
P4 O8 1.471708
P4 O6 1.579829
P4 O5 1.620527
P4 O7 1.587651
O5 C10 1.371351
O6 C17 1.433969
O7 C18 1.433492
C9 C11 1.394037
C9 C10 1.474031
C9 C12 1.394946
C10 C16 1.325418
C11 C13 1.387520
C12 H19 1.082201
C12 C14 1.380720
C13 H20 1.081324
C13 C15 1.383173
C14 C15 1.386335
C14 H21 1.080881
C16 H22 1.080544
C17 H23 1.087006
C17 H24 1.089850
C17 H25 1.089084
C18 H26 1.088912
C18 H27 1.086559
C18 H28 1.090345

Solvation input

CPCM Dielectric -0.02531695Eh

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 -2410.15417207 Eh
Nuclear Repulsion 1984.13253401 Eh
Electronic Energy -4394.28670609 Eh
One Electron Energy -7268.45430196 Eh
Two Electron Energy 2874.16759588 Eh
Potential Energy -4814.64564965 Eh
Kinetic Energy 2404.49147758 Eh
Virial Ratio 2.00235505
Dispersion correction -0.016752796 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.97896 12.00983 -0.96913
y 7.47992 -8.27333 -0.79341
z -4.08923 4.72575 0.63653
μ [Debye] 3.57110

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15417207 Eh
Final Single Point Energy -2410.17092487
CPCM Dielectric -0.02531695 Eh
Nuclear Repulsion 1984.13253401 Eh
Dispersion correction -0.016752796 Eh

Report data Creative Commons License
This HTML file Creative Commons License