GENERAL INFO

Title: Fenthion_CONF39_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383465
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
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 C9 1.772981
S1 C14 1.811787
S2 P3 1.912017
P3 O5 1.593102
P3 O4 1.614778
P3 O6 1.595313
O4 C8 1.377029
O5 C15 1.422423
O6 C16 1.422323
C7 C10 1.390677
C7 C13 1.498962
C7 C9 1.401094
C8 C10 1.384351
C8 C11 1.383292
C9 C12 1.390947
C10 H17 1.082824
C11 C12 1.384423
C11 H18 1.080872
C12 H19 1.081777
C13 H20 1.088859
C13 H21 1.092054
C13 H22 1.088889
C14 H23 1.088182
C14 H25 1.087950
C14 H24 1.088993
C15 H26 1.090302
C15 H28 1.090533
C15 H27 1.087001
C16 H31 1.087100
C16 H30 1.090912
C16 H29 1.090923

Total SCF energy

Value Units
Total Energy -1753.69309213 Eh
Nuclear Repulsion 1534.34583507 Eh
Electronic Energy -3288.03892720 Eh
One Electron Energy -5463.42605976 Eh
Two Electron Energy 2175.38713256 Eh
Potential Energy -3502.57969663 Eh
Kinetic Energy 1748.88660450 Eh
Virial Ratio 2.00274831
Dispersion correction -0.013340763 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.68614 8.90907 0.22293
y 6.31669 -5.33768 0.97900
z 3.94699 -3.65746 0.28953
μ [Debye] 2.65612

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.69309213 Eh
Final Single Point Energy -1753.70643289
Nuclear Repulsion 1534.34583507 Eh
Dispersion correction -0.013340763 Eh

Report data Creative Commons License
This HTML file Creative Commons License