GENERAL INFO

Title: fenitrothion_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389790
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 1.910521
P2 O3 1.623048
P2 O5 1.584230
P2 O4 1.594803
O3 C10 1.359488
O4 C16 1.432252
O5 C17 1.436254
O6 N8 1.210493
O7 N8 1.209326
N8 C11 1.449275
C9 C15 1.499538
C9 C12 1.388657
C9 C11 1.401174
C10 C13 1.388802
C10 C12 1.387908
C11 C14 1.388165
C12 H18 1.082867
C13 C14 1.379584
C13 H19 1.080607
C14 H20 1.080593
C15 H22 1.089285
C15 H21 1.089425
C15 H23 1.088539
C16 H25 1.090226
C16 H26 1.087404
C16 H24 1.090440
C17 H29 1.089772
C17 H28 1.087000
C17 H27 1.089239

Solvation input

CPCM Dielectric -0.02537199Eh

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 -1520.71785245 Eh
Nuclear Repulsion 1529.49721333 Eh
Electronic Energy -3050.21506579 Eh
One Electron Energy -5129.20325238 Eh
Two Electron Energy 2078.98818659 Eh
Potential Energy -3036.83071286 Eh
Kinetic Energy 1516.11286041 Eh
Virial Ratio 2.00303737
Dispersion correction -0.012799696 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.35084 2.16557 -2.18526
y 9.59805 -7.65143 1.94662
z -4.74086 3.46968 -1.27118
μ [Debye] 8.11013

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71785245 Eh
Final Single Point Energy -1520.73065215
CPCM Dielectric -0.02537199 Eh
Nuclear Repulsion 1529.49721333 Eh
Dispersion correction -0.012799696 Eh

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