GENERAL INFO

Title: fenitrothion_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389762
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 1.910826
P2 O4 1.584431
P2 O5 1.589910
P2 O3 1.630820
O3 C10 1.367598
O4 C16 1.436475
O5 C17 1.432076
O6 N8 1.208769
O7 N8 1.209966
N8 C11 1.451890
C9 C12 1.392409
C9 C15 1.499770
C9 C11 1.400202
C10 C12 1.384213
C10 C13 1.385594
C11 C14 1.390329
C12 H18 1.083092
C13 H19 1.080915
C13 C14 1.378606
C14 H20 1.080549
C15 H21 1.089326
C15 H22 1.088545
C15 H23 1.089415
C16 H25 1.087160
C16 H24 1.089220
C16 H26 1.089844
C17 H27 1.090671
C17 H29 1.090023
C17 H28 1.086856

Solvation input

CPCM Dielectric -0.02639333Eh

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 -1520.71837263 Eh
Nuclear Repulsion 1540.35367742 Eh
Electronic Energy -3061.07205005 Eh
One Electron Energy -5151.00903943 Eh
Two Electron Energy 2089.93698938 Eh
Potential Energy -3036.83483730 Eh
Kinetic Energy 1516.11646467 Eh
Virial Ratio 2.00303533
Dispersion correction -0.013274801 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.85648 3.59572 -2.26076
y -2.73586 2.89495 0.15909
z -10.93154 8.46104 -2.47049
μ [Debye] 8.52153

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71837263 Eh
Final Single Point Energy -1520.73164743
CPCM Dielectric -0.02639333 Eh
Nuclear Repulsion 1540.35367742 Eh
Dispersion correction -0.013274801 Eh

Report data Creative Commons License
This HTML file Creative Commons License