GENERAL INFO

Title: Profenofos_CONF892_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395555
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 1.880647
Cl2 C13 1.719985
S3 P4 2.056405
S3 C8 1.831256
P4 O6 1.598194
P4 O7 1.470809
P4 O5 1.630052
O5 C11 1.364426
O6 C12 1.434337
C8 C9 1.518579
C8 H20 1.092173
C8 H19 1.089151
C9 H22 1.091949
C9 C10 1.523175
C9 H21 1.089689
C10 H23 1.090927
C10 H24 1.089600
C10 H25 1.091106
C11 C13 1.389496
C11 C14 1.385520
C12 H26 1.091292
C12 H27 1.091521
C12 C15 1.510250
C13 C16 1.385539
C14 C17 1.384697
C14 H28 1.081526
C15 H30 1.089640
C15 H29 1.089546
C15 H31 1.090126
C16 C18 1.385960
C16 H32 1.080909
C17 C18 1.386101
C17 H33 1.080710

Total SCF energy

Value Units
Total Energy -4428.04567729 Eh
Nuclear Repulsion 2273.52935976 Eh
Electronic Energy -6701.57503705 Eh
One Electron Energy -10658.40555435 Eh
Two Electron Energy 3956.83051729 Eh
Potential Energy -8847.50809216 Eh
Kinetic Energy 4419.46241486 Eh
Virial Ratio 2.00194215
Dispersion correction -0.018793733 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -64.56645 64.38813 -0.17832
y -25.25844 24.53269 -0.72575
z -0.25591 1.21493 0.95902
μ [Debye] 3.09038

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04567729 Eh
Final Single Point Energy -4428.06447103
Nuclear Repulsion 2273.52935976 Eh
Dispersion correction -0.018793733 Eh

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