GENERAL INFO

Title: Profenofos_CONF732_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395614
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15BrClO3PS
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
Br1 C18 1.880430
Cl2 C13 1.719336
S3 P4 2.054147
S3 C8 1.832925
P4 O7 1.470905
P4 O6 1.599521
P4 O5 1.633854
O5 C11 1.364295
O6 C12 1.436069
C8 H20 1.090003
C8 H19 1.091525
C8 C9 1.518811
C9 H22 1.089528
C9 H21 1.092004
C9 C10 1.522240
C10 H23 1.089382
C10 H24 1.090806
C10 H25 1.091024
C11 C13 1.390008
C11 C14 1.386093
C12 H26 1.091588
C12 H27 1.089505
C12 C15 1.511513
C13 C16 1.385350
C14 H28 1.081616
C14 C17 1.384814
C15 H30 1.089956
C15 H29 1.090455
C15 H31 1.088883
C16 C18 1.385834
C16 H32 1.080893
C17 C18 1.386340
C17 H33 1.080819

Total SCF energy

Value Units
Total Energy -4428.04524659 Eh
Nuclear Repulsion 2285.67169901 Eh
Electronic Energy -6713.71694560 Eh
One Electron Energy -10682.71329962 Eh
Two Electron Energy 3968.99635402 Eh
Potential Energy -8847.50887759 Eh
Kinetic Energy 4419.46363100 Eh
Virial Ratio 2.00194178
Dispersion correction -0.019600660 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -60.61582 60.39554 -0.22028
y -20.30376 20.23062 -0.07314
z -5.87667 6.90354 1.02686
μ [Debye] 2.67592

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04524659 Eh
Final Single Point Energy -4428.06484725
Nuclear Repulsion 2285.67169901 Eh
Dispersion correction -0.019600660 Eh

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