GENERAL INFO

Title: fenitrothion_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389726
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 1.915936
P2 O4 1.589315
P2 O3 1.621970
P2 O5 1.588889
O3 C10 1.374526
O4 C16 1.434406
O5 C17 1.433758
O6 N8 1.209829
O7 N8 1.210625
N8 C11 1.450688
C9 C15 1.499103
C9 C11 1.399377
C9 C12 1.392228
C10 C13 1.385336
C10 C12 1.382937
C11 C14 1.390274
C12 H18 1.082023
C13 C14 1.378712
C13 H19 1.081241
C14 H20 1.080506
C15 H21 1.089849
C15 H23 1.088835
C15 H22 1.088092
C16 H24 1.089172
C16 H25 1.086078
C16 H26 1.089148
C17 H27 1.089479
C17 H28 1.086377
C17 H29 1.089518

Solvation input

CPCM Dielectric -0.02584131Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1520.71080639 Eh
Nuclear Repulsion 1538.65524392 Eh
Electronic Energy -3059.36605031 Eh
One Electron Energy -5147.96613862 Eh
Two Electron Energy 2088.60008832 Eh
Potential Energy -3036.83765970 Eh
Kinetic Energy 1516.12685332 Eh
Virial Ratio 2.00302346
Dispersion correction -0.012632070 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.41655 4.81910 -2.59745
y -0.27253 1.01708 0.74455
z 2.81065 -2.86328 -0.05263
μ [Debye] 6.86937

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71080639 Eh
Final Single Point Energy -1520.72343846
CPCM Dielectric -0.02584131 Eh
Nuclear Repulsion 1538.65524392 Eh
Dispersion correction -0.012632070 Eh

Report data Creative Commons License
This HTML file Creative Commons License