GENERAL INFO
| Title: | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_3a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200821 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C12H19BrNO3 |
| Calculation type: | Geometry optimization |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.872123 |
| N2 | C4 | 1.363468 |
| N2 | C11 | 1.317243 |
| N2 | H18 | 1.049627 |
| C3 | C5 | 1.415252 |
| C3 | C4 | 1.409814 |
| C3 | C6 | 1.409249 |
| C4 | C7 | 1.404991 |
| C5 | C8 | 1.363294 |
| C5 | H13 | 1.082279 |
| C6 | C10 | 1.370673 |
| C6 | H12 | 1.083133 |
| C7 | C9 | 1.365610 |
| C7 | H14 | 1.082148 |
| C8 | C9 | 1.412343 |
| C8 | H15 | 1.081504 |
| C9 | H16 | 1.081862 |
| C10 | C11 | 1.395870 |
| C11 | H17 | 1.086337 |
| C19 | O23 | 1.418994 |
| C19 | H21 | 1.091310 |
| C19 | H22 | 1.091158 |
| C19 | H20 | 1.088146 |
| O23 | H24 | 0.976095 |
| C25 | O29 | 1.422955 |
| C25 | H28 | 1.091439 |
| C25 | H27 | 1.091405 |
| C25 | H26 | 1.088524 |
| O29 | H30 | 0.975307 |
| C31 | O35 | 1.424090 |
| C31 | H34 | 1.091028 |
| C31 | H33 | 1.090967 |
| C31 | H32 | 1.088094 |
| O35 | H36 | 0.956096 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3323.21619474 | Eh |
| Nuclear Repulsion | 1538.46766617 | Eh |
| Electronic Energy | -4861.68386091 | Eh |
| One Electron Energy | -7639.98053534 | Eh |
| Two Electron Energy | 2778.29667443 | Eh |
| Potential Energy | -6639.63859935 | Eh |
| Kinetic Energy | 3316.42240460 | Eh |
| Virial Ratio | 2.00204853 | |
| Dispersion correction | -0.014046695 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.36903 | -11.47391 | -0.10487 |
| y | 50.82593 | -49.29894 | 1.52700 |
| z | -3.32575 | 2.82949 | -0.49626 |
| μ [Debye] | 4.08984 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3323.21619474 | Eh |
| Nuclear Repulsion | 1538.46766617 | Eh |
| Zero point vibrational energy | 0.30127393 | Eh |
| Dispersion correction | -0.014046695 | Eh |
Report data
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