GENERAL INFO

Title: fenitrothion_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389752
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 1.915493
P2 O5 1.590049
P2 O4 1.589043
P2 O3 1.622098
O3 C10 1.375663
O4 C16 1.434383
O5 C17 1.434773
O6 N8 1.210942
O7 N8 1.209555
N8 C11 1.451021
C9 C12 1.392114
C9 C15 1.499141
C9 C11 1.399194
C10 C12 1.383571
C10 C13 1.385204
C11 C14 1.389848
C12 H18 1.082204
C13 C14 1.379378
C13 H19 1.080827
C14 H20 1.080508
C15 H22 1.089041
C15 H23 1.087861
C15 H21 1.089258
C16 H24 1.089991
C16 H25 1.089817
C16 H26 1.086353
C17 H28 1.089369
C17 H27 1.089754
C17 H29 1.086262

Solvation input

CPCM Dielectric -0.02637036Eh

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 -1520.71107440 Eh
Nuclear Repulsion 1538.60399272 Eh
Electronic Energy -3059.31506712 Eh
One Electron Energy -5147.86035977 Eh
Two Electron Energy 2088.54529265 Eh
Potential Energy -3036.83050635 Eh
Kinetic Energy 1516.11943195 Eh
Virial Ratio 2.00302855
Dispersion correction -0.012652939 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.32310 4.76760 -2.55550
y 5.40438 -5.03542 0.36895
z -4.23057 2.98813 -1.24244
μ [Debye] 7.28320

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.7110744 Eh
Final Single Point Energy -1520.72372734
CPCM Dielectric -0.02637036 Eh
Nuclear Repulsion 1538.60399272 Eh
Dispersion correction -0.012652939 Eh

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