GENERAL INFO

Title: Dimethylvinphos_Z_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384875
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 1.724519
Cl2 C15 1.727059
Cl3 C16 1.716749
P4 O6 1.577074
P4 O5 1.623915
P4 O8 1.472162
P4 O7 1.588508
O5 C10 1.368905
O6 C17 1.433733
O7 C18 1.433404
C9 C11 1.393926
C9 C12 1.391181
C9 C10 1.475140
C10 C16 1.326195
C11 C13 1.383380
C12 C14 1.384861
C12 H19 1.081816
C13 C15 1.387070
C13 H20 1.081318
C14 H21 1.081197
C14 C15 1.384239
C16 H22 1.080680
C17 H25 1.087406
C17 H23 1.090198
C17 H24 1.089831
C18 H28 1.090458
C18 H26 1.090266
C18 H27 1.087048

Solvation input

CPCM Dielectric -0.02542641Eh

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 -2410.15420021 Eh
Nuclear Repulsion 2002.04455917 Eh
Electronic Energy -4412.19875938 Eh
One Electron Energy -7303.96757006 Eh
Two Electron Energy 2891.76881068 Eh
Potential Energy -4814.64769327 Eh
Kinetic Energy 2404.49349306 Eh
Virial Ratio 2.00235422
Dispersion correction -0.017434135 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.13021 6.75355 0.62334
y 9.87590 -8.85144 1.02446
z -6.09076 7.04817 0.95741
μ [Debye] 3.90039

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15420021 Eh
Final Single Point Energy -2410.17163435
CPCM Dielectric -0.02542641 Eh
Nuclear Repulsion 2002.04455917 Eh
Dispersion correction -0.017434135 Eh

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