GENERAL INFO

Title: Ethoprophos_CONF772_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383896
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 C6 1.838551
S1 P3 2.074721
S2 C7 1.830933
S2 P3 2.074150
P3 O5 1.485501
P3 O4 1.601140
O4 C12 1.443723
C6 H15 1.090974
C6 H14 1.089566
C6 C8 1.519364
C7 C9 1.518444
C7 H17 1.092221
C7 H16 1.090074
C8 C10 1.518927
C8 H18 1.093860
C8 H19 1.092935
C9 C11 1.522152
C9 H20 1.092034
C9 H21 1.091969
C10 H22 1.091032
C10 H23 1.090848
C10 H24 1.090524
C11 H25 1.091404
C11 H27 1.091313
C11 H26 1.090564
C12 H28 1.091297
C12 H29 1.088926
C12 C13 1.509720
C13 H32 1.090815
C13 H31 1.090202
C13 H30 1.090479

Solvation input

CPCM Dielectric -0.01960997Eh

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 -1604.69069407 Eh
Nuclear Repulsion 1290.00289210 Eh
Electronic Energy -2894.69358617 Eh
One Electron Energy -4774.40784051 Eh
Two Electron Energy 1879.71425434 Eh
Potential Energy -3205.00520258 Eh
Kinetic Energy 1600.31450852 Eh
Virial Ratio 2.00273458
Dispersion correction -0.014031796 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.57665 1.36690 -0.20975
y -2.28206 2.29959 0.01753
z -11.76226 11.84823 0.08596
μ [Debye] 0.57791

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.69069407 Eh
Final Single Point Energy -1604.70472586
CPCM Dielectric -0.01960997 Eh
Nuclear Repulsion 1290.0028921 Eh
Dispersion correction -0.014031796 Eh

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