GENERAL INFO

Title: Chlormephos_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385804
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12ClO2PS2
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 1.785765
S2 P4 2.105246
S2 C11 1.797191
S3 P4 1.918678
P4 O5 1.598043
P4 O6 1.590948
O5 C7 1.443433
O6 C8 1.444864
C7 H13 1.091104
C7 H12 1.089026
C7 C9 1.507639
C8 C10 1.506024
C8 H15 1.091085
C8 H14 1.091712
C9 H16 1.090953
C9 H18 1.089933
C9 H17 1.089965
C10 H21 1.090263
C10 H20 1.089917
C10 H19 1.090252
C11 H23 1.087572
C11 H22 1.088099

Solvation input

CPCM Dielectric -0.01537935Eh

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 -1946.33581464 Eh
Nuclear Repulsion 1165.37711890 Eh
Electronic Energy -3111.71293354 Eh
One Electron Energy -5003.19249549 Eh
Two Electron Energy 1891.47956195 Eh
Potential Energy -3888.31996875 Eh
Kinetic Energy 1941.98415410 Eh
Virial Ratio 2.00224083
Dispersion correction -0.010015920 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.47305 -10.30830 0.16475
y -8.73201 8.17567 -0.55633
z -7.90593 6.11225 -1.79369
μ [Debye] 4.79179

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33581464 Eh
Final Single Point Energy -1946.34583057
CPCM Dielectric -0.01537935 Eh
Nuclear Repulsion 1165.3771189 Eh
Dispersion correction -0.010015920 Eh

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