GENERAL INFO

Title: Chlormephos_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385803
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 1.786751
S2 P4 2.116375
S2 C11 1.794541
S3 P4 1.923763
P4 O6 1.593573
P4 O5 1.593236
O5 C7 1.442489
O6 C8 1.442982
C7 C9 1.507706
C7 H12 1.089130
C7 H13 1.091707
C8 C10 1.506674
C8 H14 1.092264
C8 H15 1.089546
C9 H16 1.090981
C9 H18 1.089844
C9 H17 1.090213
C10 H19 1.090731
C10 H20 1.090108
C10 H21 1.088834
C11 H23 1.087076
C11 H22 1.087805

Solvation input

CPCM Dielectric -0.01327457Eh

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 -1946.33319980 Eh
Nuclear Repulsion 1172.64393016 Eh
Electronic Energy -3118.97712996 Eh
One Electron Energy -5017.63124863 Eh
Two Electron Energy 1898.65411867 Eh
Potential Energy -3888.32290283 Eh
Kinetic Energy 1941.98970303 Eh
Virial Ratio 2.00223662
Dispersion correction -0.010819879 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.50903 -4.94503 -0.43600
y -6.82276 6.43906 -0.38370
z -5.66507 4.94332 -0.72175
μ [Debye] 2.35476

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.3331998 Eh
Final Single Point Energy -1946.34401968
CPCM Dielectric -0.01327457 Eh
Nuclear Repulsion 1172.64393016 Eh
Dispersion correction -0.010819879 Eh

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