GENERAL INFO

Title: fenitrothion_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389710
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 1.915869
P2 O4 1.588275
P2 O3 1.621604
P2 O5 1.589456
O3 C10 1.376056
O4 C16 1.434136
O5 C17 1.435217
O6 N8 1.211837
O7 N8 1.209641
N8 C11 1.451043
C9 C12 1.392718
C9 C15 1.499616
C9 C11 1.398989
C10 C13 1.385317
C10 C12 1.383673
C11 C14 1.390335
C12 H18 1.081412
C13 H19 1.081128
C13 C14 1.378578
C14 H20 1.080310
C15 H21 1.089462
C15 H22 1.088771
C15 H23 1.088223
C16 H24 1.088659
C16 H25 1.085615
C16 H26 1.088858
C17 H29 1.085804
C17 H27 1.089070
C17 H28 1.089251

Solvation input

CPCM Dielectric -0.02527225Eh

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 -1520.70969890 Eh
Nuclear Repulsion 1538.45800393 Eh
Electronic Energy -3059.16770283 Eh
One Electron Energy -5147.57673570 Eh
Two Electron Energy 2088.40903286 Eh
Potential Energy -3036.83656643 Eh
Kinetic Energy 1516.12686753 Eh
Virial Ratio 2.00302272
Dispersion correction -0.012513412 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.33657 4.77187 -2.56470
y -2.40905 2.46445 0.05540
z 0.74877 -1.51678 -0.76801
μ [Debye] 6.80642

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.7096989 Eh
Final Single Point Energy -1520.72221231
CPCM Dielectric -0.02527225 Eh
Nuclear Repulsion 1538.45800393 Eh
Dispersion correction -0.012513412 Eh

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