GENERAL INFO

Title: fenitrothion_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389764
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 1.910625
P2 O4 1.584731
P2 O5 1.589685
P2 O3 1.631764
O3 C10 1.369395
O4 C16 1.436137
O5 C17 1.431453
O6 N8 1.209920
O7 N8 1.209174
N8 C11 1.451672
C9 C12 1.392296
C9 C15 1.498991
C9 C11 1.398561
C10 C13 1.385544
C10 C12 1.384264
C11 C14 1.389487
C12 H18 1.083072
C13 C14 1.379168
C13 H19 1.081075
C14 H20 1.080985
C15 H23 1.089619
C15 H22 1.088534
C15 H21 1.089312
C16 H25 1.087034
C16 H24 1.089230
C16 H26 1.089871
C17 H28 1.090415
C17 H27 1.089637
C17 H29 1.086559

Solvation input

CPCM Dielectric -0.02656331Eh

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 -1520.71864558 Eh
Nuclear Repulsion 1543.11116963 Eh
Electronic Energy -3063.82981522 Eh
One Electron Energy -5156.56341643 Eh
Two Electron Energy 2092.73360122 Eh
Potential Energy -3036.83840355 Eh
Kinetic Energy 1516.11975797 Eh
Virial Ratio 2.00303333
Dispersion correction -0.013361643 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.17930 3.89397 -2.28533
y -3.13092 3.25702 0.12609
z -10.30994 7.87814 -2.43181
μ [Debye] 8.48836

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71864558 Eh
Final Single Point Energy -1520.73200723
CPCM Dielectric -0.02656331 Eh
Nuclear Repulsion 1543.11116963 Eh
Dispersion correction -0.013361643 Eh

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