GENERAL INFO

Title: BRETYLIUM_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286133
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H17BrN
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.385708
C1 C6 1.384200
C1 H7 1.081854
C2 C3 1.382162
C2 H8 1.081410
C3 C4 1.395994
C3 H9 1.083483
C4 C11 1.501011
C4 C5 1.398041
C5 Br30 1.894604
C5 C6 1.386436
C6 H10 1.081054
C11 N29 1.528969
C11 H12 1.089075
C11 H13 1.087358
C14 C17 1.514815
C14 N29 1.512140
C14 H16 1.090164
C14 H15 1.087712
C17 H19 1.089367
C17 H20 1.088347
C17 H18 1.088304
C21 N29 1.490216
C21 H24 1.086669
C21 H22 1.085543
C21 H23 1.085056
C25 N29 1.490711
C25 H27 1.087630
C25 H26 1.086900
C25 H28 1.085118

Total SCF energy

Value Units
Total Energy -3058.17926305 Eh
Nuclear Repulsion 1151.58334000 Eh
Electronic Energy -4209.76260305 Eh
One Electron Energy -6506.52631581 Eh
Two Electron Energy 2296.76371276 Eh
Potential Energy -6109.93125014 Eh
Kinetic Energy 3051.75198709 Eh
Virial Ratio 2.00210609
Dispersion correction -0.014601194 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -42.62322 39.29754 -3.32568
y 21.52121 -20.90809 0.61312
z -1.40883 1.43366 0.02484
μ [Debye] 8.59589

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3058.17926305 Eh
Final Single Point Energy -3058.19570308
Nuclear Repulsion 1151.58334 Eh
Zero point vibrational energy 0.26618818 Eh
Dispersion correction -0.014601194 Eh
Total enthalpy -3057.91518205 Eh
Final Gibbs free energy -3057.96874853 Eh

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