GENERAL INFO

Title: fenitrothion_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389748
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 1.909796
P2 O4 1.584561
P2 O5 1.589080
P2 O3 1.632453
O3 C10 1.363787
O4 C16 1.439213
O5 C17 1.434899
O6 N8 1.211490
O7 N8 1.210071
N8 C11 1.448739
C9 C15 1.499299
C9 C12 1.390218
C9 C11 1.401031
C10 C13 1.388242
C10 C12 1.385933
C11 C14 1.389574
C12 H18 1.082544
C13 C14 1.378891
C13 H19 1.080928
C14 H20 1.080323
C15 H23 1.089250
C15 H22 1.087875
C15 H21 1.089004
C16 H25 1.086065
C16 H26 1.089280
C16 H24 1.088649
C17 H27 1.089511
C17 H29 1.089807
C17 H28 1.086113

Solvation input

CPCM Dielectric -0.03017281Eh

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 -1520.71180648 Eh
Nuclear Repulsion 1535.13453038 Eh
Electronic Energy -3055.84633686 Eh
One Electron Energy -5140.51543998 Eh
Two Electron Energy 2084.66910312 Eh
Potential Energy -3036.82177939 Eh
Kinetic Energy 1516.10997291 Eh
Virial Ratio 2.00303529
Dispersion correction -0.013038170 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.49917 2.21633 -2.28283
y 5.85791 -4.99647 0.86144
z -9.77042 7.33164 -2.43878
μ [Debye] 8.76866

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71180648 Eh
Final Single Point Energy -1520.72484465
CPCM Dielectric -0.03017281 Eh
Nuclear Repulsion 1535.13453038 Eh
Dispersion correction -0.013038170 Eh

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