GENERAL INFO

Title: fenitrothion_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389738
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 1.916731
P2 O4 1.591741
P2 O5 1.586848
P2 O3 1.624904
O3 C10 1.376065
O4 C16 1.431719
O5 C17 1.434217
O6 N8 1.210877
O7 N8 1.209283
N8 C11 1.451191
C9 C15 1.499227
C9 C11 1.398965
C9 C12 1.392644
C10 C13 1.385487
C10 C12 1.383523
C11 C14 1.390003
C12 H18 1.081960
C13 H19 1.081257
C13 C14 1.378937
C14 H20 1.080396
C15 H21 1.088134
C15 H23 1.089511
C15 H22 1.088876
C16 H24 1.089613
C16 H25 1.088872
C16 H26 1.087130
C17 H27 1.089583
C17 H28 1.086237
C17 H29 1.089600

Solvation input

CPCM Dielectric -0.02652456Eh

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 -1520.70901571 Eh
Nuclear Repulsion 1546.64596055 Eh
Electronic Energy -3067.35497625 Eh
One Electron Energy -5163.60515709 Eh
Two Electron Energy 2096.25018084 Eh
Potential Energy -3036.83274856 Eh
Kinetic Energy 1516.12373285 Eh
Virial Ratio 2.00302435
Dispersion correction -0.013270421 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.73496 3.58301 -2.15195
y -3.00815 3.34778 0.33963
z -1.43417 0.78654 -0.64763
μ [Debye] 5.77703

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.70901571 Eh
Final Single Point Energy -1520.72228613
CPCM Dielectric -0.02652456 Eh
Nuclear Repulsion 1546.64596055 Eh
Dispersion correction -0.013270421 Eh

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