GENERAL INFO

Title: fenitrothion_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389846
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 1.906884
P2 O5 1.592454
P2 O3 1.619165
P2 O4 1.594045
O3 C10 1.359942
O4 C16 1.424019
O5 C17 1.423816
O6 N8 1.207426
O7 N8 1.207609
N8 C11 1.458095
C9 C15 1.501507
C9 C12 1.392334
C9 C11 1.398354
C10 C13 1.387359
C10 C12 1.385486
C11 C14 1.389618
C12 H18 1.080987
C13 C14 1.376685
C13 H19 1.080991
C14 H20 1.079717
C15 H22 1.088128
C15 H23 1.088474
C15 H21 1.088433
C16 H26 1.091032
C16 H24 1.086800
C16 H25 1.090555
C17 H29 1.090554
C17 H27 1.090455
C17 H28 1.086921

Total SCF energy

Value Units
Total Energy -1520.70460794 Eh
Nuclear Repulsion 1535.20874594 Eh
Electronic Energy -3055.91335388 Eh
One Electron Energy -5140.66170563 Eh
Two Electron Energy 2084.74835175 Eh
Potential Energy -3036.87991216 Eh
Kinetic Energy 1516.17530423 Eh
Virial Ratio 2.00298732
Dispersion correction -0.012521483 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.71038 6.45274 -2.25763
y -4.58694 4.59372 0.00678
z -2.09399 1.48664 -0.60735
μ [Debye] 5.94250

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.70460794 Eh
Final Single Point Energy -1520.71712942
Nuclear Repulsion 1535.20874594 Eh
Dispersion correction -0.012521483 Eh

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