GENERAL INFO

Title: Profenofos_CONF808_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395582
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 1.880756
Cl2 C13 1.719008
S3 C8 1.834637
S3 P4 2.055374
P4 O5 1.627337
P4 O6 1.600564
P4 O7 1.470153
O5 C11 1.365403
O6 C12 1.435435
C8 H19 1.089784
C8 C9 1.522056
C8 H20 1.088335
C9 C10 1.521268
C9 H21 1.092928
C9 H22 1.093173
C10 H25 1.091331
C10 H24 1.089527
C10 H23 1.089807
C11 C14 1.385457
C11 C13 1.389500
C12 H27 1.091390
C12 H26 1.089270
C12 C15 1.513008
C13 C16 1.385925
C14 C17 1.384311
C14 H28 1.081278
C15 H31 1.089506
C15 H29 1.089900
C15 H30 1.090328
C16 H32 1.080873
C16 C18 1.386023
C17 C18 1.386185
C17 H33 1.080693

Total SCF energy

Value Units
Total Energy -4428.04492154 Eh
Nuclear Repulsion 2237.45541496 Eh
Electronic Energy -6665.50033649 Eh
One Electron Energy -10586.49010683 Eh
Two Electron Energy 3920.98977034 Eh
Potential Energy -8847.51533086 Eh
Kinetic Energy 4419.47040932 Eh
Virial Ratio 2.00194017
Dispersion correction -0.017652055 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -82.65876 82.00985 -0.64890
y -22.30046 22.03587 -0.26459
z 1.61767 -0.55529 1.06238
μ [Debye] 3.23492

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04492154 Eh
Final Single Point Energy -4428.06257359
Nuclear Repulsion 2237.45541496 Eh
Dispersion correction -0.017652055 Eh

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