GENERAL INFO

Title: fenitrothion_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389777
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 1.910347
P2 O4 1.590154
P2 O3 1.619838
P2 O5 1.594115
O3 C10 1.375216
O4 C16 1.432477
O5 C17 1.430973
O6 N8 1.209712
O7 N8 1.208474
N8 C11 1.452547
C9 C12 1.392979
C9 C15 1.499594
C9 C11 1.398709
C10 C13 1.385253
C10 C12 1.383890
C11 C14 1.389254
C12 H18 1.082034
C13 H19 1.081626
C13 C14 1.378964
C14 H20 1.080699
C15 H21 1.089290
C15 H23 1.088401
C15 H22 1.089591
C16 H24 1.090166
C16 H25 1.086626
C16 H26 1.089698
C17 H28 1.089821
C17 H29 1.086767
C17 H27 1.089890

Solvation input

CPCM Dielectric -0.02498830Eh

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 -1520.71777972 Eh
Nuclear Repulsion 1542.35744247 Eh
Electronic Energy -3063.07522219 Eh
One Electron Energy -5154.85988274 Eh
Two Electron Energy 2091.78466054 Eh
Potential Energy -3036.84558418 Eh
Kinetic Energy 1516.12780445 Eh
Virial Ratio 2.00302743
Dispersion correction -0.013154684 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.39224 1.19871 -1.19352
y -3.45828 3.29965 -0.15862
z -7.21106 6.17834 -1.03272
μ [Debye] 4.03191

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71777972 Eh
Final Single Point Energy -1520.73093441
CPCM Dielectric -0.0249883 Eh
Nuclear Repulsion 1542.35744247 Eh
Dispersion correction -0.013154684 Eh

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