GENERAL INFO

Title: Fenthion_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383433
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
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 C9 1.775156
S1 C14 1.812660
S2 P3 1.911937
P3 O6 1.592593
P3 O5 1.586964
P3 O4 1.625992
O4 C8 1.377007
O5 C15 1.435306
O6 C16 1.430543
C7 C9 1.402152
C7 C13 1.497194
C7 C10 1.392542
C8 C10 1.384393
C8 C11 1.383368
C9 C12 1.392193
C10 H17 1.083938
C11 C12 1.384821
C11 H18 1.081798
C12 H19 1.082212
C13 H20 1.088860
C13 H21 1.091507
C13 H22 1.088936
C14 H25 1.088237
C14 H24 1.088346
C14 H23 1.089853
C15 H27 1.088713
C15 H26 1.089898
C15 H28 1.086641
C16 H31 1.086926
C16 H29 1.089642
C16 H30 1.090451

Solvation input

CPCM Dielectric -0.02192974Eh

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 -1753.70812234 Eh
Nuclear Repulsion 1539.23911260 Eh
Electronic Energy -3292.94723494 Eh
One Electron Energy -5473.64365535 Eh
Two Electron Energy 2180.69642041 Eh
Potential Energy -3502.53987253 Eh
Kinetic Energy 1748.83175018 Eh
Virial Ratio 2.00278836
Dispersion correction -0.014208216 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.55116 9.61753 0.06637
y 11.85723 -9.09513 2.76210
z 5.10406 -4.46987 0.63420
μ [Debye] 7.20535

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.70812234 Eh
Final Single Point Energy -1753.72233056
CPCM Dielectric -0.02192974 Eh
Nuclear Repulsion 1539.2391126 Eh
Dispersion correction -0.014208216 Eh

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