GENERAL INFO

Title: fenitrothion_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389802
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 1.909612
P2 O3 1.623156
P2 O5 1.584854
P2 O4 1.593986
O3 C10 1.360899
O4 C16 1.432170
O5 C17 1.436540
O6 N8 1.210714
O7 N8 1.209224
N8 C11 1.449121
C9 C15 1.499581
C9 C12 1.393064
C9 C11 1.398987
C10 C13 1.389557
C10 C12 1.387209
C11 C14 1.390991
C12 H18 1.081580
C13 C14 1.376022
C13 H19 1.081621
C14 H20 1.080588
C15 H21 1.088602
C15 H23 1.089225
C15 H22 1.089800
C16 H25 1.086836
C16 H26 1.090188
C16 H24 1.089853
C17 H29 1.089346
C17 H28 1.090140
C17 H27 1.086935

Solvation input

CPCM Dielectric -0.02526087Eh

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 -1520.71769133 Eh
Nuclear Repulsion 1537.75118303 Eh
Electronic Energy -3058.46887436 Eh
One Electron Energy -5145.65171630 Eh
Two Electron Energy 2087.18284195 Eh
Potential Energy -3036.82858910 Eh
Kinetic Energy 1516.11089777 Eh
Virial Ratio 2.00303856
Dispersion correction -0.013038537 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.84734 3.55682 -2.29052
y -3.68088 3.99279 0.31191
z -7.84367 5.93888 -1.90479
μ [Debye] 7.61352

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71769133 Eh
Final Single Point Energy -1520.73072987
CPCM Dielectric -0.02526087 Eh
Nuclear Repulsion 1537.75118303 Eh
Dispersion correction -0.013038537 Eh

Report data Creative Commons License
This HTML file Creative Commons License