GENERAL INFO

Title: fenitrothion_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389729
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 1.911077
P2 O4 1.590218
P2 O3 1.620606
P2 O5 1.594160
O3 C10 1.380374
O4 C16 1.434200
O5 C17 1.433080
O6 N8 1.211024
O7 N8 1.209521
N8 C11 1.451456
C9 C12 1.393087
C9 C15 1.499219
C9 C11 1.399014
C10 C13 1.385006
C10 C12 1.383398
C11 C14 1.389777
C12 H18 1.081942
C13 H19 1.081400
C13 C14 1.378549
C14 H20 1.080414
C15 H21 1.088908
C15 H23 1.087918
C15 H22 1.089529
C16 H24 1.089895
C16 H25 1.086295
C16 H26 1.089382
C17 H28 1.089311
C17 H29 1.086375
C17 H27 1.089607

Solvation input

CPCM Dielectric -0.02962485Eh

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 -1520.71060501 Eh
Nuclear Repulsion 1543.32036463 Eh
Electronic Energy -3064.03096964 Eh
One Electron Energy -5156.79251854 Eh
Two Electron Energy 2092.76154890 Eh
Potential Energy -3036.82647970 Eh
Kinetic Energy 1516.11587469 Eh
Virial Ratio 2.00303059
Dispersion correction -0.013201143 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.17705 0.97717 -1.19988
y -3.47936 3.31366 -0.16570
z -7.04889 6.03065 -1.01824
μ [Debye] 4.02213

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71060501 Eh
Final Single Point Energy -1520.72380615
CPCM Dielectric -0.02962485 Eh
Nuclear Repulsion 1543.32036463 Eh
Dispersion correction -0.013201143 Eh

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