GENERAL INFO

Title: fenitrothion_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389757
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H12NO5PS
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 P2 1.915229
P2 O5 1.589312
P2 O3 1.622860
P2 O4 1.588926
O3 C10 1.372486
O4 C16 1.432227
O5 C17 1.432323
O6 N8 1.209621
O7 N8 1.208762
N8 C11 1.452515
C9 C15 1.499392
C9 C12 1.392410
C9 C11 1.398385
C10 C13 1.385674
C10 C12 1.384222
C11 C14 1.388904
C12 H18 1.082209
C13 H19 1.081369
C13 C14 1.379638
C14 H20 1.080867
C15 H22 1.089818
C15 H23 1.088490
C15 H21 1.089452
C16 H26 1.090539
C16 H24 1.086976
C16 H25 1.090259
C17 H28 1.089926
C17 H27 1.086984
C17 H29 1.090025

Solvation input

CPCM Dielectric -0.02249980Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1520.71867282 Eh
Nuclear Repulsion 1539.93743838 Eh
Electronic Energy -3060.65611121 Eh
One Electron Energy -5150.49280430 Eh
Two Electron Energy 2089.83669310 Eh
Potential Energy -3036.83846696 Eh
Kinetic Energy 1516.11979414 Eh
Virial Ratio 2.00303332
Dispersion correction -0.012744302 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.76797 4.39519 -2.37278
y -3.61177 3.51070 -0.10107
z -1.00896 0.07318 -0.93578
μ [Debye] 6.48831

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71867282 Eh
Final Single Point Energy -1520.73141712
CPCM Dielectric -0.0224998 Eh
Nuclear Repulsion 1539.93743838 Eh
Dispersion correction -0.012744302 Eh

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