GENERAL INFO

Title: fenitrothion_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389778
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 1.910564
P2 O3 1.633425
P2 O4 1.589494
P2 O5 1.585391
O3 C10 1.369521
O4 C16 1.432316
O5 C17 1.437047
O6 N8 1.210064
O7 N8 1.208645
N8 C11 1.452245
C9 C15 1.499560
C9 C12 1.392018
C9 C11 1.400344
C10 C13 1.385773
C10 C12 1.383888
C11 C14 1.389980
C12 H18 1.082262
C13 C14 1.379076
C13 H19 1.081803
C14 H20 1.080499
C15 H21 1.088631
C15 H23 1.089696
C15 H22 1.089238
C16 H24 1.090103
C16 H25 1.086875
C16 H26 1.090559
C17 H27 1.086996
C17 H29 1.090067
C17 H28 1.089046

Solvation input

CPCM Dielectric -0.02626009Eh

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 -1520.71863737 Eh
Nuclear Repulsion 1543.95839682 Eh
Electronic Energy -3064.67703419 Eh
One Electron Energy -5158.31751474 Eh
Two Electron Energy 2093.64048055 Eh
Potential Energy -3036.83142612 Eh
Kinetic Energy 1516.11278874 Eh
Virial Ratio 2.00303793
Dispersion correction -0.013366115 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.77195 3.47789 -2.29406
y -2.37779 2.60542 0.22763
z -7.71432 5.42580 -2.28852
μ [Debye] 8.25668

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71863737 Eh
Final Single Point Energy -1520.73200349
CPCM Dielectric -0.02626009 Eh
Nuclear Repulsion 1543.95839682 Eh
Dispersion correction -0.013366115 Eh

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