GENERAL INFO

Title: BRETYLIUM_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286131
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 1.385461
C1 C6 1.384931
C1 H7 1.081837
C2 C3 1.382778
C2 H8 1.081413
C3 C4 1.394817
C3 H9 1.083652
C4 C11 1.500213
C4 C5 1.397064
C5 Br30 1.894099
C5 C6 1.385805
C6 H10 1.081084
C11 N29 1.527112
C11 H12 1.089345
C11 H13 1.087428
C14 N29 1.521093
C14 C17 1.514965
C14 H15 1.089578
C14 H16 1.088068
C17 H19 1.089515
C17 H20 1.088503
C17 H18 1.086222
C21 N29 1.494360
C21 H24 1.087292
C21 H22 1.087078
C21 H23 1.086704
C25 N29 1.487487
C25 H26 1.087686
C25 H28 1.087548
C25 H27 1.084419

Total SCF energy

Value Units
Total Energy -3058.17628083 Eh
Nuclear Repulsion 1173.68328384 Eh
Electronic Energy -4231.85956466 Eh
One Electron Energy -6550.69357400 Eh
Two Electron Energy 2318.83400933 Eh
Potential Energy -6109.92478395 Eh
Kinetic Energy 3051.74850312 Eh
Virial Ratio 2.00210626
Dispersion correction -0.015535565 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 31.90818 -28.75785 3.15033
y 27.14220 -25.85806 1.28414
z 7.90469 -7.70471 0.19998
μ [Debye] 8.66211

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3058.17628083 Eh
Final Single Point Energy -3058.19376568
Nuclear Repulsion 1173.68328384 Eh
Zero point vibrational energy 0.26636587 Eh
Dispersion correction -0.015535565 Eh
Total enthalpy -3057.91320836 Eh
Final Gibbs free energy -3057.966382 Eh

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