GENERAL INFO

Title: Profenofos_CONF870_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395563
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 1.880637
Cl2 C13 1.719824
S3 P4 2.052128
S3 C8 1.838280
P4 O7 1.470735
P4 O6 1.598901
P4 O5 1.633469
O5 C11 1.365341
O6 C12 1.437557
C8 H20 1.089027
C8 C9 1.520342
C8 H19 1.089406
C9 H21 1.094052
C9 C10 1.519501
C9 H22 1.092920
C10 H24 1.090335
C10 H25 1.089611
C10 H23 1.089344
C11 C13 1.389935
C11 C14 1.386376
C12 H26 1.091718
C12 H27 1.089343
C12 C15 1.511074
C13 C16 1.386247
C14 C17 1.384256
C14 H28 1.081236
C15 H30 1.089810
C15 H31 1.089317
C15 H29 1.090547
C16 H32 1.080907
C16 C18 1.385897
C17 H33 1.080772
C17 C18 1.386282

Total SCF energy

Value Units
Total Energy -4428.04374471 Eh
Nuclear Repulsion 2290.17912032 Eh
Electronic Energy -6718.22286503 Eh
One Electron Energy -10691.87665935 Eh
Two Electron Energy 3973.65379432 Eh
Potential Energy -8847.51311984 Eh
Kinetic Energy 4419.46937513 Eh
Virial Ratio 2.00194014
Dispersion correction -0.019692657 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -60.90440 60.53875 -0.36565
y -21.52585 21.57142 0.04558
z -7.09126 8.06106 0.96981
μ [Debye] 2.63699

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04374471 Eh
Final Single Point Energy -4428.06343736
Nuclear Repulsion 2290.17912032 Eh
Dispersion correction -0.019692657 Eh

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