GENERAL INFO

Title: Chlormephos_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385796
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 1.787647
S2 P4 2.112552
S2 C11 1.794791
S3 P4 1.923380
P4 O6 1.591492
P4 O5 1.592264
O5 C7 1.443796
O6 C8 1.443180
C7 C9 1.507554
C7 H12 1.093004
C7 H13 1.089476
C8 C10 1.507811
C8 H14 1.092005
C8 H15 1.089743
C9 H16 1.090396
C9 H17 1.089869
C9 H18 1.090658
C10 H21 1.090691
C10 H19 1.090351
C10 H20 1.089457
C11 H23 1.087709
C11 H22 1.088359

Solvation input

CPCM Dielectric -0.01348602Eh

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 -1946.33431844 Eh
Nuclear Repulsion 1166.02002400 Eh
Electronic Energy -3112.35434244 Eh
One Electron Energy -5004.38899322 Eh
Two Electron Energy 1892.03465078 Eh
Potential Energy -3888.31416993 Eh
Kinetic Energy 1941.97985149 Eh
Virial Ratio 2.00224228
Dispersion correction -0.010485841 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.10178 -7.65537 -0.55359
y -8.51233 8.27673 -0.23561
z -4.47102 3.71330 -0.75772
μ [Debye] 2.45926

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33431844 Eh
Final Single Point Energy -1946.34480428
CPCM Dielectric -0.01348602 Eh
Nuclear Repulsion 1166.020024 Eh
Dispersion correction -0.010485841 Eh

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