GENERAL INFO

Title: Profenofos_CONF606_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395641
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 1.880301
Cl2 C13 1.718252
S3 C8 1.835469
S3 P4 2.074821
P4 O5 1.621842
P4 O7 1.468911
P4 O6 1.598888
O5 C11 1.360614
O6 C12 1.436951
C8 H20 1.087964
C8 H19 1.091429
C8 C9 1.517462
C9 C10 1.519988
C9 H21 1.090334
C9 H22 1.094186
C10 H23 1.090459
C10 H24 1.089559
C10 H25 1.091523
C11 C14 1.385042
C11 C13 1.390868
C12 H27 1.089612
C12 C15 1.511969
C12 H26 1.094365
C13 C16 1.384613
C14 C17 1.384997
C14 H28 1.081147
C15 H31 1.089508
C15 H29 1.088272
C15 H30 1.090448
C16 C18 1.385654
C16 H32 1.080788
C17 C18 1.386167
C17 H33 1.080794

Total SCF energy

Value Units
Total Energy -4428.04528518 Eh
Nuclear Repulsion 2257.32988686 Eh
Electronic Energy -6685.37517204 Eh
One Electron Energy -10626.24008728 Eh
Two Electron Energy 3940.86491524 Eh
Potential Energy -8847.51061883 Eh
Kinetic Energy 4419.46533365 Eh
Virial Ratio 2.00194140
Dispersion correction -0.017426485 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -80.80565 80.55469 -0.25096
y -11.30385 10.82290 -0.48094
z 0.70664 0.28570 0.99233
μ [Debye] 2.87460

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04528518 Eh
Final Single Point Energy -4428.06271167
Nuclear Repulsion 2257.32988686 Eh
Dispersion correction -0.017426485 Eh

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