GENERAL INFO

Title: Profenofos_CONF900_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395551
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 1.880700
Cl2 C13 1.715673
S3 P4 2.069558
S3 C8 1.832422
P4 O6 1.584464
P4 O7 1.475416
P4 O5 1.635594
O5 C11 1.362809
O6 C12 1.437414
C8 H19 1.091608
C8 H20 1.089262
C8 C9 1.517247
C9 H21 1.092004
C9 H22 1.089867
C9 C10 1.522535
C10 H23 1.091217
C10 H24 1.089570
C10 H25 1.090880
C11 C14 1.387372
C11 C13 1.391282
C12 C15 1.511504
C12 H27 1.088822
C12 H26 1.091625
C13 C16 1.386302
C14 H28 1.081206
C14 C17 1.384688
C15 H30 1.089129
C15 H29 1.090300
C15 H31 1.089555
C16 H32 1.080808
C16 C18 1.385742
C17 H33 1.080865
C17 C18 1.386100

Total SCF energy

Value Units
Total Energy -4428.04475094 Eh
Nuclear Repulsion 2256.76634626 Eh
Electronic Energy -6684.81109719 Eh
One Electron Energy -10625.37947205 Eh
Two Electron Energy 3940.56837486 Eh
Potential Energy -8847.52136036 Eh
Kinetic Energy 4419.47660942 Eh
Virial Ratio 2.00193872
Dispersion correction -0.017155931 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -67.73603 67.24409 -0.49194
y -4.06763 4.01554 -0.05209
z -19.64325 19.28552 -0.35773
μ [Debye] 1.55173

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04475094 Eh
Final Single Point Energy -4428.06190687
Nuclear Repulsion 2256.76634626 Eh
Dispersion correction -0.017155931 Eh

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