GENERAL INFO

Title: fenitrothion_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389842
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 1.910371
P2 O4 1.592848
P2 O3 1.620212
P2 O5 1.592275
O3 C10 1.369900
O4 C16 1.424634
O5 C17 1.423602
O6 N8 1.206791
O7 N8 1.207523
N8 C11 1.459365
C9 C12 1.391581
C9 C15 1.501687
C9 C11 1.398582
C10 C12 1.383731
C10 C13 1.384743
C11 C14 1.388654
C12 H18 1.082068
C13 H19 1.080534
C13 C14 1.379635
C14 H20 1.079900
C15 H22 1.088438
C15 H23 1.088527
C15 H21 1.088713
C16 H24 1.090822
C16 H25 1.087024
C16 H26 1.090615
C17 H27 1.091000
C17 H29 1.091012
C17 H28 1.087185

Total SCF energy

Value Units
Total Energy -1520.70481839 Eh
Nuclear Repulsion 1538.47868525 Eh
Electronic Energy -3059.18350364 Eh
One Electron Energy -5147.32123962 Eh
Two Electron Energy 2088.13773598 Eh
Potential Energy -3036.87544537 Eh
Kinetic Energy 1516.17062697 Eh
Virial Ratio 2.00299055
Dispersion correction -0.012474676 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.07973 5.14076 -1.93897
y -4.40344 4.24816 -0.15528
z -5.95445 5.04157 -0.91288
μ [Debye] 5.46165

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.70481839 Eh
Final Single Point Energy -1520.71729307
Nuclear Repulsion 1538.47868525 Eh
Dispersion correction -0.012474676 Eh

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