GENERAL INFO

Title: tolclofosmethyl_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397608
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl2O3PS
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 C10 1.723386
Cl2 C11 1.721997
S3 P4 1.910972
P4 O7 1.587367
P4 O5 1.629841
P4 O6 1.593541
O5 C8 1.362697
O6 C15 1.431038
O7 C16 1.432326
C8 C10 1.388922
C8 C11 1.390711
C9 C13 1.391080
C9 C14 1.498603
C9 C12 1.389808
C10 C12 1.385356
C11 C13 1.383251
C12 H17 1.082462
C13 H18 1.082460
C14 H21 1.089442
C14 H19 1.091962
C14 H20 1.089176
C15 H23 1.089738
C15 H22 1.087032
C15 H24 1.089840
C16 H27 1.089923
C16 H26 1.086867
C16 H25 1.090201

Solvation input

CPCM Dielectric -0.01728498Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2235.40551138 Eh
Nuclear Repulsion 1754.30937916 Eh
Electronic Energy -3989.71489054 Eh
One Electron Energy -6570.97374092 Eh
Two Electron Energy 2581.25885038 Eh
Potential Energy -4465.59448583 Eh
Kinetic Energy 2230.18897446 Eh
Virial Ratio 2.00233906
Dispersion correction -0.013897692 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.42552 -4.03327 1.39225
y 0.07725 -0.32144 -0.24419
z -12.55544 10.61505 -1.94039
μ [Debye] 6.10195

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2235.40551138 Eh
Final Single Point Energy -2235.41940907
CPCM Dielectric -0.01728498 Eh
Nuclear Repulsion 1754.30937916 Eh
Dispersion correction -0.013897692 Eh

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