GENERAL INFO

Title: Dimethylvinphos_Z_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384886
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 1.724881
Cl2 C15 1.726762
Cl3 C16 1.717264
P4 O8 1.471749
P4 O5 1.619838
P4 O6 1.579496
P4 O7 1.590013
O5 C10 1.368524
O6 C17 1.433813
O7 C18 1.433631
C9 C11 1.394365
C9 C12 1.391589
C9 C10 1.473831
C10 C16 1.326211
C11 C13 1.383160
C12 H19 1.082169
C12 C14 1.384671
C13 C15 1.386500
C13 H20 1.081205
C14 H21 1.081118
C14 C15 1.384547
C16 H22 1.080790
C17 H24 1.089002
C17 H25 1.087016
C17 H23 1.089936
C18 H26 1.089272
C18 H27 1.087073
C18 H28 1.090099

Solvation input

CPCM Dielectric -0.02782829Eh

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 -2410.15525398 Eh
Nuclear Repulsion 1983.45841850 Eh
Electronic Energy -4393.61367248 Eh
One Electron Energy -7267.27800324 Eh
Two Electron Energy 2873.66433076 Eh
Potential Energy -4814.64875955 Eh
Kinetic Energy 2404.49350556 Eh
Virial Ratio 2.00235465
Dispersion correction -0.016545903 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.50178 14.43619 -1.06559
y -2.98319 0.81862 -2.16457
z 11.31247 -10.46262 0.84986
μ [Debye] 6.50179

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15525398 Eh
Final Single Point Energy -2410.17179989
CPCM Dielectric -0.02782829 Eh
Nuclear Repulsion 1983.4584185 Eh
Dispersion correction -0.016545903 Eh

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