GENERAL INFO

Title: Ethoprophos_CONF270_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383934
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 2.075133
S1 C6 1.840716
S2 C7 1.829408
S2 P3 2.083213
P3 O5 1.482937
P3 O4 1.596209
O4 C12 1.440876
C6 C8 1.519927
C6 H14 1.088452
C6 H15 1.090293
C7 C9 1.517871
C7 H16 1.089923
C7 H17 1.092198
C8 C10 1.519636
C8 H18 1.093628
C8 H19 1.093179
C9 C11 1.522181
C9 H21 1.092471
C9 H20 1.092394
C10 H22 1.091845
C10 H24 1.090512
C10 H23 1.090819
C11 H26 1.091726
C11 H25 1.090797
C11 H27 1.091834
C12 H29 1.092948
C12 H28 1.090495
C12 C13 1.507660
C13 H32 1.090744
C13 H31 1.090444
C13 H30 1.090649

Solvation input

CPCM Dielectric -0.02195749Eh

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 -1604.69016575 Eh
Nuclear Repulsion 1276.07933315 Eh
Electronic Energy -2880.76949890 Eh
One Electron Energy -4746.21474912 Eh
Two Electron Energy 1865.44525022 Eh
Potential Energy -3204.99433678 Eh
Kinetic Energy 1600.30417103 Eh
Virial Ratio 2.00274073
Dispersion correction -0.012870813 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.73087 1.43188 -0.29899
y 2.08345 -2.05368 0.02977
z -0.24405 2.07632 1.83227
μ [Debye] 4.71946

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.69016575 Eh
Final Single Point Energy -1604.70303656
CPCM Dielectric -0.02195749 Eh
Nuclear Repulsion 1276.07933315 Eh
Dispersion correction -0.012870813 Eh

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