GENERAL INFO

Title: fenitrothion_CONF48_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389717
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 1.911756
P2 O4 1.595438
P2 O3 1.622959
P2 O5 1.585642
O3 C10 1.372978
O4 C16 1.433262
O5 C17 1.438473
O6 N8 1.211382
O7 N8 1.209325
N8 C11 1.451867
C9 C12 1.392437
C9 C15 1.499634
C9 C11 1.402579
C10 C13 1.384781
C10 C12 1.382715
C11 C14 1.391653
C12 H18 1.082018
C13 C14 1.378148
C13 H19 1.080795
C14 H20 1.079497
C15 H22 1.088757
C15 H21 1.088827
C15 H23 1.087961
C16 H26 1.088861
C16 H24 1.089338
C16 H25 1.085918
C17 H28 1.088623
C17 H29 1.086347
C17 H27 1.089199

Solvation input

CPCM Dielectric -0.02944486Eh

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 -1520.71037788 Eh
Nuclear Repulsion 1540.50041750 Eh
Electronic Energy -3061.21079538 Eh
One Electron Energy -5151.41168514 Eh
Two Electron Energy 2090.20088976 Eh
Potential Energy -3036.83489014 Eh
Kinetic Energy 1516.12451226 Eh
Virial Ratio 2.00302473
Dispersion correction -0.012960708 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.63467 4.16983 -2.46484
y -7.76977 6.85948 -0.91028
z -10.81318 8.37979 -2.43340
μ [Debye] 9.10286

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71037788 Eh
Final Single Point Energy -1520.72333859
CPCM Dielectric -0.02944486 Eh
Nuclear Repulsion 1540.5004175 Eh
Dispersion correction -0.012960708 Eh

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