GENERAL INFO

Title: Dimethylvinphos_Z_CONF101_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384859
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 1.728603
Cl2 C15 1.726715
Cl3 C16 1.715758
P4 O6 1.581565
P4 O8 1.476435
P4 O5 1.619249
P4 O7 1.580191
O5 C10 1.374748
O6 C17 1.437645
O7 C18 1.436144
C9 C11 1.392187
C9 C12 1.392763
C9 C10 1.474921
C10 C16 1.324376
C11 C13 1.386036
C12 H19 1.082196
C12 C14 1.382107
C13 C15 1.384377
C13 H20 1.081060
C14 H21 1.080974
C14 C15 1.386393
C16 H22 1.080658
C17 H25 1.089026
C17 H24 1.086392
C17 H23 1.089429
C18 H28 1.090014
C18 H26 1.086553
C18 H27 1.089214

Solvation input

CPCM Dielectric -0.03015025Eh

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 -2410.14374343 Eh
Nuclear Repulsion 1977.74928165 Eh
Electronic Energy -4387.89302507 Eh
One Electron Energy -7256.51337187 Eh
Two Electron Energy 2868.62034680 Eh
Potential Energy -4814.64470917 Eh
Kinetic Energy 2404.50096574 Eh
Virial Ratio 2.00234676
Dispersion correction -0.015980881 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.08866 11.76542 -0.32323
y 4.38618 -4.81971 -0.43353
z 9.71912 -9.35272 0.36640
μ [Debye] 1.66032

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14374343 Eh
Final Single Point Energy -2410.15972431
CPCM Dielectric -0.03015025 Eh
Nuclear Repulsion 1977.74928165 Eh
Dispersion correction -0.015980881 Eh

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