GENERAL INFO

Title: Dimethylvinphos_Z_CONF113_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384892
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 1.726976
Cl2 C15 1.727071
Cl3 C16 1.717170
P4 O7 1.582236
P4 O6 1.577530
P4 O8 1.472317
P4 O5 1.628974
O5 C10 1.372195
O6 C17 1.433334
O7 C18 1.436221
C9 C10 1.474686
C9 C11 1.393114
C9 C12 1.390551
C10 C16 1.324441
C11 C13 1.383373
C12 C14 1.384956
C12 H19 1.081731
C13 C15 1.386639
C13 H20 1.081218
C14 C15 1.384479
C14 H21 1.080921
C16 H22 1.081156
C17 H24 1.089577
C17 H23 1.089321
C17 H25 1.086725
C18 H28 1.086744
C18 H27 1.089220
C18 H26 1.089707

Solvation input

CPCM Dielectric -0.02456157Eh

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 -2410.15598200 Eh
Nuclear Repulsion 1982.44593818 Eh
Electronic Energy -4392.60192018 Eh
One Electron Energy -7264.94251524 Eh
Two Electron Energy 2872.34059506 Eh
Potential Energy -4814.65368281 Eh
Kinetic Energy 2404.49770081 Eh
Virial Ratio 2.00235321
Dispersion correction -0.016796659 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.00117 12.01532 0.01414
y 7.84571 -7.72297 0.12273
z 1.41456 -2.62591 -1.21136
μ [Debye] 3.09500

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.155982 Eh
Final Single Point Energy -2410.17277866
CPCM Dielectric -0.02456157 Eh
Nuclear Repulsion 1982.44593818 Eh
Dispersion correction -0.016796659 Eh

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