GENERAL INFO

Title: BRETYLIUM_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286132
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 1.385567
C1 C6 1.384323
C1 H7 1.081840
C2 C3 1.382361
C2 H8 1.081424
C3 C4 1.395645
C3 H9 1.083444
C4 C11 1.500557
C4 C5 1.397830
C5 Br30 1.894750
C5 C6 1.386289
C6 H10 1.081051
C11 N29 1.525758
C11 H13 1.087361
C11 H12 1.087186
C14 C17 1.513955
C14 N29 1.512383
C14 H15 1.089616
C14 H16 1.088262
C17 H19 1.089357
C17 H18 1.088972
C17 H20 1.088394
C21 N29 1.492155
C21 H23 1.086985
C21 H24 1.086427
C21 H22 1.085706
C25 N29 1.490712
C25 H28 1.087564
C25 H26 1.086963
C25 H27 1.085816

Total SCF energy

Value Units
Total Energy -3058.17975322 Eh
Nuclear Repulsion 1155.80136491 Eh
Electronic Energy -4213.98111813 Eh
One Electron Energy -6514.89952671 Eh
Two Electron Energy 2300.91840859 Eh
Potential Energy -6109.93471147 Eh
Kinetic Energy 3051.75495825 Eh
Virial Ratio 2.00210528
Dispersion correction -0.014946769 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 44.08639 -40.72347 3.36291
y 18.25014 -18.04824 0.20190
z 3.41922 -2.98797 0.43125
μ [Debye] 8.63311

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3058.17975322 Eh
Final Single Point Energy -3058.19643769
Nuclear Repulsion 1155.80136491 Eh
Zero point vibrational energy 0.26632557 Eh
Dispersion correction -0.014946769 Eh
Total enthalpy -3057.91591595 Eh
Final Gibbs free energy -3057.96909928 Eh

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