GENERAL INFO

Title: Dimethylvinphos_E_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384930
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 1.723728
Cl2 C15 1.726537
Cl3 C16 1.715931
P4 O7 1.577938
P4 O5 1.617395
P4 O8 1.475068
P4 O6 1.586278
O5 C10 1.384168
O6 C17 1.435279
O7 C18 1.436003
C9 C10 1.472815
C9 C12 1.393783
C9 C11 1.392707
C10 C16 1.326190
C11 C13 1.387094
C12 C14 1.381338
C12 H19 1.082349
C13 H20 1.081109
C13 C15 1.383432
C14 H21 1.080819
C14 C15 1.386399
C16 H22 1.082022
C17 H24 1.089894
C17 H25 1.088855
C17 H23 1.086165
C18 H27 1.085955
C18 H26 1.089287
C18 H28 1.088345

Solvation input

CPCM Dielectric -0.03276908Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2410.14177789 Eh
Nuclear Repulsion 2018.04150776 Eh
Electronic Energy -4428.18328565 Eh
One Electron Energy -7335.64858243 Eh
Two Electron Energy 2907.46529678 Eh
Potential Energy -4814.63544428 Eh
Kinetic Energy 2404.49366639 Eh
Virial Ratio 2.00234898
Dispersion correction -0.017665042 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.86069 13.11371 1.25302
y -14.36195 13.14387 -1.21808
z -0.05054 0.46481 0.41428
μ [Debye] 4.56492

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14177789 Eh
Final Single Point Energy -2410.15944293
CPCM Dielectric -0.03276908 Eh
Nuclear Repulsion 2018.04150776 Eh
Dispersion correction -0.017665042 Eh

Report data Creative Commons License
This HTML file Creative Commons License