GENERAL INFO

Title: Profenofos_CONF295_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395713
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 1.881021
Cl2 C13 1.719887
S3 P4 2.083027
S3 C8 1.833325
P4 O7 1.469580
P4 O5 1.633548
P4 O6 1.583220
O5 C11 1.361015
O6 C12 1.435340
C8 C9 1.518938
C8 H20 1.088803
C8 H19 1.090102
C9 H21 1.094361
C9 H22 1.092512
C9 C10 1.519437
C10 H24 1.089711
C10 H23 1.089722
C10 H25 1.089718
C11 C13 1.390061
C11 C14 1.385816
C12 C15 1.510294
C12 H26 1.092901
C12 H27 1.090167
C13 C16 1.384752
C14 C17 1.384910
C14 H28 1.081574
C15 H29 1.089241
C15 H30 1.090336
C15 H31 1.089382
C16 C18 1.385831
C16 H32 1.080758
C17 C18 1.386439
C17 H33 1.080805

Total SCF energy

Value Units
Total Energy -4428.04562430 Eh
Nuclear Repulsion 2263.22531511 Eh
Electronic Energy -6691.27093941 Eh
One Electron Energy -10638.01029917 Eh
Two Electron Energy 3946.73935976 Eh
Potential Energy -8847.50687621 Eh
Kinetic Energy 4419.46125192 Eh
Virial Ratio 2.00194240
Dispersion correction -0.018185779 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -82.50846 81.93338 -0.57508
y -10.42370 10.29985 -0.12385
z -3.59942 4.41042 0.81100
μ [Debye] 2.54659

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.0456243 Eh
Final Single Point Energy -4428.06381008
Nuclear Repulsion 2263.22531511 Eh
Dispersion correction -0.018185779 Eh

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