GENERAL INFO

Title: bromacil_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402957
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H13BrN2O2
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 C13 1.864064
O2 C9 1.206457
O3 C10 1.207882
N4 C9 1.398751
N4 C10 1.381378
N4 C6 1.480957
N5 C12 1.363880
N5 H24 1.007279
N5 C10 1.378590
C6 H15 1.088140
C6 C8 1.522844
C6 C7 1.528411
C7 H16 1.093825
C7 H17 1.089288
C7 C11 1.521399
C8 H18 1.086650
C8 H20 1.090690
C8 H19 1.090299
C9 C13 1.459662
C11 H21 1.090564
C11 H22 1.089780
C11 H23 1.091114
C12 C13 1.346000
C12 C14 1.492602
C14 H25 1.089422
C14 H27 1.089300
C14 H26 1.089522

Total SCF energy

Value Units
Total Energy -3185.06698655 Eh
Nuclear Repulsion 1296.16673991 Eh
Electronic Energy -4481.23372647 Eh
One Electron Energy -6990.09943069 Eh
Two Electron Energy 2508.86570422 Eh
Potential Energy -6363.90530217 Eh
Kinetic Energy 3178.83831562 Eh
Virial Ratio 2.00195942
Dispersion correction -0.012682079 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -43.21030 43.76776 0.55746
y -7.55726 6.20786 -1.34940
z 0.94901 -0.81336 0.13565
μ [Debye] 3.72704

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.06698655 Eh
Final Single Point Energy -3185.07966863
Nuclear Repulsion 1296.16673991 Eh
Dispersion correction -0.012682079 Eh

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