GENERAL INFO

Title: fenitrothion_CONF52_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389712
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 1.910893
P2 O4 1.585632
P2 O5 1.590715
P2 O3 1.632181
O3 C10 1.370742
O4 C16 1.439869
O5 C17 1.433893
O6 N8 1.211745
O7 N8 1.209645
N8 C11 1.451475
C9 C12 1.392958
C9 C15 1.499629
C9 C11 1.402353
C10 C13 1.384530
C10 C12 1.382993
C11 C14 1.391589
C12 H18 1.082845
C13 C14 1.377543
C13 H19 1.081127
C14 H20 1.079626
C15 H23 1.088869
C15 H22 1.088087
C15 H21 1.089159
C16 H25 1.086213
C16 H24 1.088487
C16 H26 1.089447
C17 H28 1.090120
C17 H27 1.089407
C17 H29 1.086191

Solvation input

CPCM Dielectric -0.03134871Eh

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 -1520.71142789 Eh
Nuclear Repulsion 1545.50774491 Eh
Electronic Energy -3066.21917280 Eh
One Electron Energy -5161.38864681 Eh
Two Electron Energy 2095.16947401 Eh
Potential Energy -3036.82504636 Eh
Kinetic Energy 1516.11361848 Eh
Virial Ratio 2.00303263
Dispersion correction -0.013372014 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.59641 4.05789 -2.53852
y -2.95984 3.18647 0.22664
z -9.23873 6.75072 -2.48801
μ [Debye] 9.05310

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71142789 Eh
Final Single Point Energy -1520.7247999
CPCM Dielectric -0.03134871 Eh
Nuclear Repulsion 1545.50774491 Eh
Dispersion correction -0.013372014 Eh

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