GENERAL INFO

Title: fenitrothion_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389769
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 1.910443
P2 O5 1.589932
P2 O3 1.618155
P2 O4 1.596516
O3 C10 1.373608
O4 C16 1.432875
O5 C17 1.433355
O6 N8 1.209310
O7 N8 1.208468
N8 C11 1.451772
C9 C11 1.398412
C9 C12 1.391998
C9 C15 1.499137
C10 C12 1.383314
C10 C13 1.385283
C11 C14 1.389385
C12 H18 1.082776
C13 H19 1.081403
C13 C14 1.379036
C14 H20 1.080834
C15 H22 1.089207
C15 H21 1.088439
C15 H23 1.089670
C16 H25 1.089726
C16 H24 1.086891
C16 H26 1.090693
C17 H28 1.090623
C17 H27 1.086695
C17 H29 1.089946

Solvation input

CPCM Dielectric -0.02544211Eh

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 -1520.71838218 Eh
Nuclear Repulsion 1542.24293087 Eh
Electronic Energy -3062.96131305 Eh
One Electron Energy -5154.60917816 Eh
Two Electron Energy 2091.64786511 Eh
Potential Energy -3036.84854403 Eh
Kinetic Energy 1516.13016185 Eh
Virial Ratio 2.00302627
Dispersion correction -0.013193128 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.64331 1.42908 -1.21424
y -6.23266 5.50405 -0.72861
z -7.97867 6.81094 -1.16773
μ [Debye] 4.66532

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71838218 Eh
Final Single Point Energy -1520.7315753
CPCM Dielectric -0.02544211 Eh
Nuclear Repulsion 1542.24293087 Eh
Dispersion correction -0.013193128 Eh

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