GENERAL INFO

Title: Fenthion_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383466
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 C14 1.812306
S1 C9 1.773723
S2 P3 1.909213
P3 O4 1.614553
P3 O6 1.595706
P3 O5 1.595279
O4 C8 1.376024
O5 C15 1.422851
O6 C16 1.421331
C7 C10 1.389954
C7 C13 1.498407
C7 C9 1.400783
C8 C10 1.383531
C8 C11 1.383453
C9 C12 1.390524
C10 H17 1.082713
C11 C12 1.384579
C11 H18 1.081354
C12 H19 1.081728
C13 H21 1.092193
C13 H22 1.089073
C13 H20 1.089131
C14 H25 1.088019
C14 H24 1.088913
C14 H23 1.087851
C15 H28 1.091022
C15 H26 1.090908
C15 H27 1.087234
C16 H29 1.087435
C16 H31 1.091097
C16 H30 1.091307

Total SCF energy

Value Units
Total Energy -1753.69322909 Eh
Nuclear Repulsion 1535.81359033 Eh
Electronic Energy -3289.50681942 Eh
One Electron Energy -5466.36989306 Eh
Two Electron Energy 2176.86307364 Eh
Potential Energy -3502.58430318 Eh
Kinetic Energy 1748.89107409 Eh
Virial Ratio 2.00274583
Dispersion correction -0.013535352 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.87035 8.22421 0.35386
y 4.90985 -4.43642 0.47344
z 2.10682 -1.38893 0.71790
μ [Debye] 2.36365

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.69322909 Eh
Final Single Point Energy -1753.70676444
Nuclear Repulsion 1535.81359033 Eh
Dispersion correction -0.013535352 Eh

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