GENERAL INFO

Title: Profenofos_CONF617_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395637
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 1.880028
Cl2 C13 1.718234
S3 C8 1.834926
S3 P4 2.075590
P4 O6 1.597898
P4 O5 1.623116
P4 O7 1.468665
O5 C11 1.360694
O6 C12 1.436124
C8 H19 1.089319
C8 C9 1.519461
C8 H20 1.089039
C9 C10 1.519608
C9 H21 1.094204
C9 H22 1.092777
C10 H23 1.089943
C10 H25 1.089581
C10 H24 1.089318
C11 C14 1.384845
C11 C13 1.391017
C12 H26 1.094075
C12 H27 1.089661
C12 C15 1.511396
C13 C16 1.384603
C14 C17 1.384928
C14 H28 1.081109
C15 H30 1.089460
C15 H31 1.088254
C15 H29 1.090450
C16 C18 1.385838
C16 H32 1.080848
C17 C18 1.386069
C17 H33 1.080760

Total SCF energy

Value Units
Total Energy -4428.04404582 Eh
Nuclear Repulsion 2267.55063762 Eh
Electronic Energy -6695.59468344 Eh
One Electron Energy -10646.70715962 Eh
Two Electron Energy 3951.11247618 Eh
Potential Energy -8847.51366761 Eh
Kinetic Energy 4419.46962179 Eh
Virial Ratio 2.00194015
Dispersion correction -0.018059905 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -81.61143 81.41411 -0.19732
y -9.17522 8.56841 -0.60682
z 0.45061 0.52450 0.97512
μ [Debye] 2.96206

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04404582 Eh
Final Single Point Energy -4428.06210573
Nuclear Repulsion 2267.55063762 Eh
Dispersion correction -0.018059905 Eh

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