GENERAL INFO

Title: Ethoprophos_CONF240_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383937
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS2
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
S1 P3 2.074969
S1 C6 1.837771
S2 C7 1.834496
S2 P3 2.083828
P3 O5 1.482443
P3 O4 1.594602
O4 C12 1.438928
C6 H14 1.089858
C6 C8 1.520081
C6 H15 1.089248
C7 H17 1.092199
C7 C9 1.517918
C7 H16 1.088966
C8 H19 1.093217
C8 C10 1.520301
C8 H18 1.092458
C9 C11 1.518312
C9 H20 1.093923
C9 H21 1.092151
C10 H23 1.090564
C10 H22 1.091581
C10 H24 1.092016
C11 H27 1.091926
C11 H26 1.090598
C11 H25 1.091098
C12 H29 1.092816
C12 H28 1.090059
C12 C13 1.508749
C13 H32 1.090152
C13 H30 1.090593
C13 H31 1.090685

Solvation input

CPCM Dielectric -0.02167631Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1604.69002942 Eh
Nuclear Repulsion 1283.63957997 Eh
Electronic Energy -2888.32960939 Eh
One Electron Energy -4761.28903363 Eh
Two Electron Energy 1872.95942425 Eh
Potential Energy -3204.99933564 Eh
Kinetic Energy 1600.30930622 Eh
Virial Ratio 2.00273742
Dispersion correction -0.013313323 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.43631 0.25899 -0.17731
y -0.45013 0.69107 0.24094
z 6.36845 -4.71224 1.65621
μ [Debye] 4.27786

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.69002942 Eh
Final Single Point Energy -1604.70334274
CPCM Dielectric -0.02167631 Eh
Nuclear Repulsion 1283.63957997 Eh
Dispersion correction -0.013313323 Eh

Report data Creative Commons License
This HTML file Creative Commons License