GENERAL INFO

Title: Profenofos_CONF812_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395580
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 1.880380
Cl2 C13 1.717448
S3 C8 1.832715
S3 P4 2.065626
P4 O5 1.623420
P4 O7 1.471942
P4 O6 1.598651
O5 C11 1.364351
O6 C12 1.435889
C8 C9 1.518345
C8 H19 1.091384
C8 H20 1.089368
C9 H22 1.090235
C9 H21 1.092282
C9 C10 1.522668
C10 H23 1.090610
C10 H25 1.089790
C10 H24 1.091259
C11 C14 1.384059
C11 C13 1.389243
C12 H26 1.094698
C12 H27 1.089874
C12 C15 1.511716
C13 C16 1.385117
C14 C17 1.384668
C14 H28 1.081683
C15 H29 1.089560
C15 H30 1.088354
C15 H31 1.090776
C16 H32 1.080653
C16 C18 1.385392
C17 C18 1.386245
C17 H33 1.080526

Total SCF energy

Value Units
Total Energy -4428.04548106 Eh
Nuclear Repulsion 2221.79120311 Eh
Electronic Energy -6649.83668417 Eh
One Electron Energy -10555.49378829 Eh
Two Electron Energy 3905.65710412 Eh
Potential Energy -8847.51907815 Eh
Kinetic Energy 4419.47359709 Eh
Virial Ratio 2.00193957
Dispersion correction -0.016551329 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -79.62182 78.53791 -1.08391
y -22.73013 23.01828 0.28815
z -7.51028 7.46064 -0.04964
μ [Debye] 2.85356

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04548106 Eh
Final Single Point Energy -4428.06203239
Nuclear Repulsion 2221.79120311 Eh
Dispersion correction -0.016551329 Eh

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