GENERAL INFO

Title: Profenofos_CONF186_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395733
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 1.880498
Cl2 C13 1.718349
S3 C8 1.830382
S3 P4 2.084157
P4 O7 1.469231
P4 O6 1.581642
P4 O5 1.638285
O5 C11 1.361142
O6 C12 1.436353
C8 C9 1.517705
C8 H20 1.091794
C8 H19 1.088687
C9 C10 1.522369
C9 H22 1.092105
C9 H21 1.090736
C10 H24 1.089494
C10 H23 1.090638
C10 H25 1.091121
C11 C13 1.390382
C11 C14 1.386524
C12 C15 1.510027
C12 H26 1.093842
C12 H27 1.090155
C13 C16 1.385911
C14 H28 1.081242
C14 C17 1.384228
C15 H29 1.089195
C15 H30 1.090273
C15 H31 1.089301
C16 H32 1.080858
C16 C18 1.385740
C17 H33 1.080748
C17 C18 1.386261

Total SCF energy

Value Units
Total Energy -4428.04520374 Eh
Nuclear Repulsion 2293.06635843 Eh
Electronic Energy -6721.11156218 Eh
One Electron Energy -10697.62943742 Eh
Two Electron Energy 3976.51787524 Eh
Potential Energy -8847.51276639 Eh
Kinetic Energy 4419.46756265 Eh
Virial Ratio 2.00194088
Dispersion correction -0.018616976 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -63.92056 63.58257 -0.33799
y -2.16356 2.13982 -0.02375
z -5.78100 6.54337 0.76237
μ [Debye] 2.12055

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04520374 Eh
Final Single Point Energy -4428.06382072
Nuclear Repulsion 2293.06635843 Eh
Dispersion correction -0.018616976 Eh

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