GENERAL INFO

Title: Ethoprophos_CONF527_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383915
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 2.073957
S1 C6 1.841624
S2 C7 1.831619
S2 P3 2.081967
P3 O5 1.482041
P3 O4 1.596006
O4 C12 1.438681
C6 C8 1.518055
C6 H14 1.089417
C6 H15 1.089397
C7 C9 1.518078
C7 H17 1.091912
C7 H16 1.089805
C8 H18 1.092020
C8 H19 1.093544
C8 C10 1.519912
C9 C11 1.521098
C9 H20 1.091498
C9 H21 1.091979
C10 H23 1.090141
C10 H24 1.091941
C10 H22 1.091404
C11 H26 1.091146
C11 H25 1.091288
C11 H27 1.090108
C12 H29 1.092052
C12 H28 1.093141
C12 C13 1.506511
C13 H30 1.090327
C13 H31 1.090155
C13 H32 1.090335

Solvation input

CPCM Dielectric -0.02165000Eh

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 -1604.69146454 Eh
Nuclear Repulsion 1271.13831439 Eh
Electronic Energy -2875.82977894 Eh
One Electron Energy -4736.27255960 Eh
Two Electron Energy 1860.44278067 Eh
Potential Energy -3205.01336704 Eh
Kinetic Energy 1600.32190249 Eh
Virial Ratio 2.00273043
Dispersion correction -0.012884579 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.31828 4.15694 -0.16133
y 0.30384 -0.29914 0.00470
z 1.74543 -0.07765 1.66778
μ [Debye] 4.25897

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.69146454 Eh
Final Single Point Energy -1604.70434912
CPCM Dielectric -0.02165 Eh
Nuclear Repulsion 1271.13831439 Eh
Dispersion correction -0.012884579 Eh

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