GENERAL INFO

Title: bromacil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402958
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 1.864539
O2 C9 1.206088
O3 C10 1.207913
N4 C9 1.406191
N4 C10 1.375434
N4 C6 1.480061
N5 C12 1.363026
N5 H24 1.007316
N5 C10 1.380323
C6 C7 1.528142
C6 C8 1.522886
C6 H15 1.087817
C7 H16 1.093685
C7 C11 1.521632
C7 H17 1.089739
C8 H18 1.087100
C8 H19 1.090315
C8 H20 1.090548
C9 C13 1.458005
C11 H22 1.090720
C11 H21 1.090965
C11 H23 1.089827
C12 C13 1.346593
C12 C14 1.492483
C14 H27 1.089534
C14 H25 1.089252
C14 H26 1.089352

Total SCF energy

Value Units
Total Energy -3185.06732762 Eh
Nuclear Repulsion 1292.05713566 Eh
Electronic Energy -4477.12446328 Eh
One Electron Energy -6981.86936213 Eh
Two Electron Energy 2504.74489884 Eh
Potential Energy -6363.90542649 Eh
Kinetic Energy 3178.83809886 Eh
Virial Ratio 2.00195959
Dispersion correction -0.012637833 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -46.12738 46.55920 0.43182
y -8.18543 6.75857 -1.42686
z -3.63766 3.37443 -0.26323
μ [Debye] 3.84785

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.06732762 Eh
Final Single Point Energy -3185.07996546
Nuclear Repulsion 1292.05713566 Eh
Dispersion correction -0.012637833 Eh

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