GENERAL INFO

Title: fenitrothion_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389833
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 1.900753
P2 O4 1.592709
P2 O5 1.602874
P2 O3 1.615001
O3 C10 1.363166
O4 C16 1.424250
O5 C17 1.423945
O6 N8 1.207605
O7 N8 1.207254
N8 C11 1.457919
C9 C12 1.393860
C9 C15 1.502200
C9 C11 1.398074
C10 C13 1.388902
C10 C12 1.387026
C11 C14 1.389690
C12 H18 1.079626
C13 H19 1.081003
C13 C14 1.376204
C14 H20 1.079722
C15 H22 1.088290
C15 H21 1.088178
C15 H23 1.088587
C16 H25 1.086539
C16 H26 1.090452
C16 H24 1.090814
C17 H27 1.090783
C17 H29 1.087055
C17 H28 1.090479

Total SCF energy

Value Units
Total Energy -1520.70245704 Eh
Nuclear Repulsion 1534.11410571 Eh
Electronic Energy -3054.81656276 Eh
One Electron Energy -5138.27998135 Eh
Two Electron Energy 2083.46341859 Eh
Potential Energy -3036.86362624 Eh
Kinetic Energy 1516.16116919 Eh
Virial Ratio 2.00299525
Dispersion correction -0.012618706 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.42923 3.01496 -1.41427
y -3.40641 3.15871 -0.24770
z -10.61421 9.57234 -1.04188
μ [Debye] 4.50911

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.70245704 Eh
Final Single Point Energy -1520.71507575
Nuclear Repulsion 1534.11410571 Eh
Dispersion correction -0.012618706 Eh

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