GENERAL INFO

Title: Profenofos_CONF669_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395625
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 1.880715
Cl2 C13 1.717132
S3 P4 2.060554
S3 C8 1.834841
P4 O5 1.627934
P4 O7 1.471189
P4 O6 1.598446
O5 C11 1.366735
O6 C12 1.437449
C8 H19 1.089573
C8 C9 1.519551
C8 H20 1.091061
C9 H21 1.094213
C9 C10 1.519796
C9 H22 1.090303
C10 H23 1.091085
C10 H24 1.089401
C10 H25 1.090005
C11 C13 1.389906
C11 C14 1.385051
C12 H27 1.089657
C12 C15 1.510533
C12 H26 1.093366
C13 C16 1.386021
C14 H28 1.081495
C14 C17 1.384672
C15 H29 1.090132
C15 H30 1.089407
C15 H31 1.088109
C16 H32 1.080902
C16 C18 1.385578
C17 C18 1.386227
C17 H33 1.080794

Total SCF energy

Value Units
Total Energy -4428.04499522 Eh
Nuclear Repulsion 2245.94458436 Eh
Electronic Energy -6673.98957959 Eh
One Electron Energy -10603.77536933 Eh
Two Electron Energy 3929.78578975 Eh
Potential Energy -8847.51826964 Eh
Kinetic Energy 4419.47327442 Eh
Virial Ratio 2.00193953
Dispersion correction -0.017276053 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -71.76861 71.07829 -0.69032
y -17.42099 17.40915 -0.01184
z -2.36580 2.89973 0.53393
μ [Debye] 2.21846

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04499522 Eh
Final Single Point Energy -4428.06227128
Nuclear Repulsion 2245.94458436 Eh
Dispersion correction -0.017276053 Eh

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