GENERAL INFO

Title: Profenofos_CONF423_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395688
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 1.880024
Cl2 C13 1.718814
S3 C8 1.829253
S3 P4 2.063942
P4 O7 1.471710
P4 O5 1.624413
P4 O6 1.600328
O5 C11 1.362344
O6 C12 1.436559
C8 C9 1.517344
C8 H20 1.091945
C8 H19 1.089346
C9 H22 1.091687
C9 C10 1.522331
C9 H21 1.090605
C10 H23 1.090808
C10 H25 1.091312
C10 H24 1.089504
C11 C14 1.385956
C11 C13 1.390422
C12 H26 1.093986
C12 H27 1.089703
C12 C15 1.510945
C13 C16 1.385261
C14 H28 1.081169
C14 C17 1.384081
C15 H29 1.089927
C15 H30 1.088773
C15 H31 1.090564
C16 H32 1.080694
C16 C18 1.384840
C17 C18 1.385411
C17 H33 1.080584

Total SCF energy

Value Units
Total Energy -4428.04554233 Eh
Nuclear Repulsion 2222.38636446 Eh
Electronic Energy -6650.43190679 Eh
One Electron Energy -10556.52421840 Eh
Two Electron Energy 3906.09231162 Eh
Potential Energy -8847.51349177 Eh
Kinetic Energy 4419.46794944 Eh
Virial Ratio 2.00194087
Dispersion correction -0.016915054 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -73.66813 72.64348 -1.02465
y -17.65195 17.95837 0.30643
z -5.90208 5.93494 0.03286
μ [Debye] 2.71971

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04554233 Eh
Final Single Point Energy -4428.06245738
Nuclear Repulsion 2222.38636446 Eh
Dispersion correction -0.016915054 Eh

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