GENERAL INFO

Title: fenitrothion_CONF34_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389825
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 1.900962
P2 O4 1.589572
P2 O3 1.624366
P2 O5 1.604846
O3 C10 1.369178
O4 C16 1.426001
O5 C17 1.423956
O6 N8 1.207318
O7 N8 1.206934
N8 C11 1.459629
C9 C12 1.392473
C9 C15 1.501352
C9 C11 1.399093
C10 C12 1.383558
C10 C13 1.384908
C11 C14 1.389166
C12 H18 1.081705
C13 H19 1.080725
C13 C14 1.378929
C14 H20 1.079785
C15 H21 1.088416
C15 H22 1.088344
C15 H23 1.088356
C16 H24 1.090893
C16 H26 1.089672
C16 H25 1.087188
C17 H29 1.090001
C17 H28 1.087243
C17 H27 1.091011

Total SCF energy

Value Units
Total Energy -1520.70261425 Eh
Nuclear Repulsion 1543.25873712 Eh
Electronic Energy -3063.96135136 Eh
One Electron Energy -5156.83821623 Eh
Two Electron Energy 2092.87686487 Eh
Potential Energy -3036.86908172 Eh
Kinetic Energy 1516.16646747 Eh
Virial Ratio 2.00299185
Dispersion correction -0.012939391 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.73993 4.00393 -1.73600
y 2.18067 -1.49206 0.68861
z -2.16842 1.22001 -0.94841
μ [Debye] 5.32407

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.70261425 Eh
Final Single Point Energy -1520.71555364
Nuclear Repulsion 1543.25873712 Eh
Dispersion correction -0.012939391 Eh

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