GENERAL INFO

Title: fenitrothion_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389756
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 1.914963
P2 O5 1.589488
P2 O4 1.588086
P2 O3 1.621776
O3 C10 1.372543
O4 C16 1.431749
O5 C17 1.433117
O6 N8 1.210178
O7 N8 1.209142
N8 C11 1.452353
C9 C12 1.392695
C9 C15 1.499128
C9 C11 1.397923
C10 C13 1.385438
C10 C12 1.383832
C11 C14 1.388855
C12 H18 1.082032
C13 H19 1.081386
C13 C14 1.379573
C14 H20 1.080821
C15 H22 1.089353
C15 H23 1.089494
C15 H21 1.087993
C16 H24 1.089431
C16 H25 1.086648
C16 H26 1.089283
C17 H27 1.089458
C17 H29 1.086511
C17 H28 1.089861

Solvation input

CPCM Dielectric -0.02217760Eh

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 -1520.71817501 Eh
Nuclear Repulsion 1539.52358454 Eh
Electronic Energy -3060.24175956 Eh
One Electron Energy -5149.69615677 Eh
Two Electron Energy 2089.45439721 Eh
Potential Energy -3036.85040344 Eh
Kinetic Energy 1516.13222843 Eh
Virial Ratio 2.00302477
Dispersion correction -0.012639576 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.03336 4.62169 -2.41167
y -3.10618 3.07276 -0.03342
z -0.03143 -0.77006 -0.80149
μ [Debye] 6.46020

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71817501 Eh
Final Single Point Energy -1520.73081459
CPCM Dielectric -0.0221776 Eh
Nuclear Repulsion 1539.52358454 Eh
Dispersion correction -0.012639576 Eh

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