GENERAL INFO

Title: fenitrothion_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389736
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 1.916018
P2 O4 1.593224
P2 O5 1.586572
P2 O3 1.624542
O3 C10 1.375976
O4 C16 1.432891
O5 C17 1.434327
O6 N8 1.211050
O7 N8 1.209427
N8 C11 1.451290
C9 C15 1.499501
C9 C11 1.399705
C9 C12 1.392788
C10 C13 1.385364
C10 C12 1.383488
C11 C14 1.390320
C12 H18 1.081917
C13 H19 1.081263
C13 C14 1.378741
C14 H20 1.080215
C15 H21 1.088042
C15 H23 1.089344
C15 H22 1.088979
C16 H24 1.089481
C16 H25 1.088665
C16 H26 1.086437
C17 H27 1.086152
C17 H29 1.089435
C17 H28 1.089528

Solvation input

CPCM Dielectric -0.02668285Eh

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 -1520.70917483 Eh
Nuclear Repulsion 1546.69837621 Eh
Electronic Energy -3067.40755104 Eh
One Electron Energy -5163.70699526 Eh
Two Electron Energy 2096.29944423 Eh
Potential Energy -3036.83229092 Eh
Kinetic Energy 1516.12311609 Eh
Virial Ratio 2.00302486
Dispersion correction -0.013279879 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.76621 3.58372 -2.18249
y -2.77909 3.15019 0.37110
z -1.13034 0.51436 -0.61598
μ [Debye] 5.84084

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.70917483 Eh
Final Single Point Energy -1520.72245471
CPCM Dielectric -0.02668285 Eh
Nuclear Repulsion 1546.69837621 Eh
Dispersion correction -0.013279879 Eh

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