GENERAL INFO

Title: fenitrothion_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389796
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 1.915617
P2 O4 1.589671
P2 O5 1.588233
P2 O3 1.622286
O3 C10 1.371246
O4 C16 1.432853
O5 C17 1.431908
O6 N8 1.209599
O7 N8 1.208895
N8 C11 1.451881
C9 C12 1.391781
C9 C15 1.499537
C9 C11 1.399084
C10 C12 1.383967
C10 C13 1.385491
C11 C14 1.389394
C12 H18 1.082606
C13 H19 1.080945
C13 C14 1.379550
C14 H20 1.080691
C15 H23 1.090082
C15 H21 1.088608
C15 H22 1.089293
C16 H25 1.090473
C16 H26 1.087180
C16 H24 1.090406
C17 H28 1.090530
C17 H29 1.090388
C17 H27 1.087250

Solvation input

CPCM Dielectric -0.02224311Eh

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 -1520.71836079 Eh
Nuclear Repulsion 1536.38918108 Eh
Electronic Energy -3057.10754187 Eh
One Electron Energy -5143.36931453 Eh
Two Electron Energy 2086.26177267 Eh
Potential Energy -3036.84062334 Eh
Kinetic Energy 1516.12226255 Eh
Virial Ratio 2.00303148
Dispersion correction -0.012545932 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.03725 4.59761 -2.43964
y -4.32444 4.14723 -0.17720
z -6.21742 4.93814 -1.27928
μ [Debye] 7.01638

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71836079 Eh
Final Single Point Energy -1520.73090672
CPCM Dielectric -0.02224311 Eh
Nuclear Repulsion 1536.38918108 Eh
Dispersion correction -0.012545932 Eh

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