GENERAL INFO

Title: Profenofos_CONF96_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395546
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 1.880442
Cl2 C13 1.718309
S3 C8 1.831571
S3 P4 2.080411
P4 O7 1.470398
P4 O6 1.582269
P4 O5 1.637684
O5 C11 1.363116
O6 C12 1.431647
C8 C9 1.517621
C8 H20 1.091716
C8 H19 1.088607
C9 C10 1.522895
C9 H22 1.092067
C9 H21 1.090828
C10 H23 1.089608
C10 H25 1.090670
C10 H24 1.091267
C11 C13 1.390756
C11 C14 1.387505
C12 H27 1.092815
C12 H26 1.089145
C12 C15 1.511813
C13 C16 1.386477
C14 H28 1.080735
C14 C17 1.384008
C15 H29 1.088970
C15 H31 1.089099
C15 H30 1.090477
C16 H32 1.080808
C16 C18 1.385110
C17 H33 1.080811
C17 C18 1.386145

Total SCF energy

Value Units
Total Energy -4428.04402102 Eh
Nuclear Repulsion 2303.22129059 Eh
Electronic Energy -6731.26531161 Eh
One Electron Energy -10718.06298926 Eh
Two Electron Energy 3986.79767765 Eh
Potential Energy -8847.50732679 Eh
Kinetic Energy 4419.46330578 Eh
Virial Ratio 2.00194157
Dispersion correction -0.018997018 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -60.44420 59.86201 -0.58219
y -0.54176 0.45398 -0.08778
z -7.26636 7.95539 0.68903
μ [Debye] 2.30367

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04402102 Eh
Final Single Point Energy -4428.06301803
Nuclear Repulsion 2303.22129059 Eh
Dispersion correction -0.018997018 Eh

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