GENERAL INFO

Title: fenitrothion_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389749
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 1.915532
P2 O4 1.589812
P2 O5 1.588433
P2 O3 1.623014
O3 C10 1.375070
O4 C16 1.434449
O5 C17 1.433723
O6 N8 1.210866
O7 N8 1.209613
N8 C11 1.450643
C9 C12 1.391806
C9 C15 1.499247
C9 C11 1.399193
C10 C12 1.383531
C10 C13 1.385328
C11 C14 1.389729
C12 H18 1.082366
C13 H19 1.080704
C13 C14 1.379312
C14 H20 1.080439
C15 H23 1.089770
C15 H21 1.088120
C15 H22 1.088852
C16 H25 1.089626
C16 H26 1.086376
C16 H24 1.089476
C17 H28 1.089621
C17 H29 1.089591
C17 H27 1.086414

Solvation input

CPCM Dielectric -0.02606795Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1520.71077373 Eh
Nuclear Repulsion 1536.47871590 Eh
Electronic Energy -3057.18948963 Eh
One Electron Energy -5143.58918668 Eh
Two Electron Energy 2086.39969705 Eh
Potential Energy -3036.83148433 Eh
Kinetic Energy 1516.12071059 Eh
Virial Ratio 2.00302751
Dispersion correction -0.012556719 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.04879 4.51889 -2.52990
y -4.34962 4.17012 -0.17950
z -6.15260 4.83654 -1.31606
μ [Debye] 7.26288

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71077373 Eh
Final Single Point Energy -1520.72333045
CPCM Dielectric -0.02606795 Eh
Nuclear Repulsion 1536.4787159 Eh
Dispersion correction -0.012556719 Eh

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