GENERAL INFO

Title: Fenthion_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383478
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 1.762226
S1 C14 1.798020
S2 P3 1.910396
P3 O4 1.609662
P3 O6 1.596094
P3 O5 1.595655
O4 C8 1.373071
O5 C15 1.422103
O6 C16 1.422112
C7 C9 1.403770
C7 C13 1.498598
C7 C10 1.385272
C8 C11 1.381964
C8 C10 1.386623
C9 C12 1.388040
C10 H17 1.082938
C11 H18 1.080628
C11 C12 1.387258
C12 H19 1.080487
C13 H20 1.088599
C13 H21 1.092043
C13 H22 1.092208
C14 H25 1.089129
C14 H23 1.088327
C14 H24 1.089025
C15 H27 1.087097
C15 H28 1.090814
C15 H26 1.091176
C16 H30 1.087167
C16 H29 1.091027
C16 H31 1.090946

Total SCF energy

Value Units
Total Energy -1753.69435583 Eh
Nuclear Repulsion 1527.24090371 Eh
Electronic Energy -3280.93525955 Eh
One Electron Energy -5449.12470324 Eh
Two Electron Energy 2168.18944369 Eh
Potential Energy -3502.57322862 Eh
Kinetic Energy 1748.87887279 Eh
Virial Ratio 2.00275347
Dispersion correction -0.012687074 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.65518 6.91125 0.25606
y 0.03479 -0.17954 -0.14475
z 1.20339 -0.81992 0.38347
μ [Debye] 1.22844

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.69435583 Eh
Final Single Point Energy -1753.70704291
Nuclear Repulsion 1527.24090371 Eh
Dispersion correction -0.012687074 Eh

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