GENERAL INFO

Title: fenitrothion_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389721
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 1.911518
P2 O5 1.590244
P2 O3 1.620774
P2 O4 1.594904
O3 C10 1.379008
O4 C16 1.434893
O5 C17 1.435861
O6 N8 1.210410
O7 N8 1.209255
N8 C11 1.450303
C9 C11 1.398984
C9 C12 1.392063
C9 C15 1.498999
C10 C12 1.382898
C10 C13 1.385277
C11 C14 1.389733
C12 H18 1.082843
C13 H19 1.081081
C13 C14 1.378938
C14 H20 1.080529
C15 H22 1.088910
C15 H21 1.088052
C15 H23 1.090020
C16 H25 1.089396
C16 H24 1.086175
C16 H26 1.090312
C17 H28 1.090101
C17 H27 1.086132
C17 H29 1.089838

Solvation input

CPCM Dielectric -0.03019070Eh

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 -1520.71118897 Eh
Nuclear Repulsion 1543.42418743 Eh
Electronic Energy -3064.13537640 Eh
One Electron Energy -5156.98773484 Eh
Two Electron Energy 2092.85235844 Eh
Potential Energy -3036.82848552 Eh
Kinetic Energy 1516.11729655 Eh
Virial Ratio 2.00303004
Dispersion correction -0.013232838 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.53245 1.28234 -1.25011
y -6.06296 5.33715 -0.72582
z -7.58476 6.44961 -1.13515
μ [Debye] 4.67176

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71118897 Eh
Final Single Point Energy -1520.7244218
CPCM Dielectric -0.0301907 Eh
Nuclear Repulsion 1543.42418743 Eh
Dispersion correction -0.013232838 Eh

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