GENERAL INFO

Title: bromacil_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402955
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 1.864207
O2 C9 1.206271
O3 C10 1.207993
N4 C10 1.381241
N4 C9 1.399449
N4 C6 1.481834
N5 C12 1.364031
N5 H24 1.007247
N5 C10 1.378504
C6 C8 1.523780
C6 H15 1.088499
C6 C7 1.530002
C7 H16 1.089428
C7 C11 1.523391
C7 H17 1.093691
C8 H18 1.087103
C8 H20 1.090000
C8 H19 1.090641
C9 C13 1.459579
C11 H22 1.090523
C11 H21 1.089771
C11 H23 1.091890
C12 C13 1.345911
C12 C14 1.492539
C14 H25 1.089583
C14 H27 1.089320
C14 H26 1.089402

Total SCF energy

Value Units
Total Energy -3185.06608880 Eh
Nuclear Repulsion 1279.50174741 Eh
Electronic Energy -4464.56783621 Eh
One Electron Energy -6956.77469496 Eh
Two Electron Energy 2492.20685875 Eh
Potential Energy -6363.89784124 Eh
Kinetic Energy 3178.83175244 Eh
Virial Ratio 2.00196120
Dispersion correction -0.011979316 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -47.10031 47.67446 0.57416
y -4.64923 3.31460 -1.33463
z -1.42520 1.63173 0.20653
μ [Debye] 3.73008

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.0660888 Eh
Final Single Point Energy -3185.07806812
Nuclear Repulsion 1279.50174741 Eh
Dispersion correction -0.011979316 Eh

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