GENERAL INFO
| Title: | NICERGOLINE_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285866 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C24H27BrN3O3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C30 | 1.878570 |
| O2 | C8 | 1.431157 |
| O2 | C24 | 1.418519 |
| O3 | C17 | 1.425457 |
| O3 | C26 | 1.350019 |
| O4 | C26 | 1.201574 |
| N5 | C9 | 1.516237 |
| N5 | C14 | 1.497942 |
| N5 | C19 | 1.484024 |
| N5 | H58 | 1.025729 |
| N6 | C25 | 1.445926 |
| N6 | C21 | 1.377167 |
| N6 | C18 | 1.372281 |
| N7 | C29 | 1.325829 |
| N7 | C31 | 1.325590 |
| C8 | C9 | 1.559471 |
| C8 | C10 | 1.531998 |
| C8 | C13 | 1.515748 |
| C9 | C12 | 1.538521 |
| C9 | H32 | 1.091767 |
| C10 | C11 | 1.520941 |
| C10 | H33 | 1.093680 |
| C10 | H34 | 1.089521 |
| C11 | C17 | 1.521982 |
| C11 | C14 | 1.517508 |
| C11 | H35 | 1.092459 |
| C12 | C16 | 1.491742 |
| C12 | H37 | 1.094911 |
| C12 | H36 | 1.089644 |
| C13 | C15 | 1.388191 |
| C13 | C20 | 1.381121 |
| C14 | H39 | 1.092383 |
| C14 | H38 | 1.088549 |
| C15 | C16 | 1.413812 |
| C15 | C18 | 1.397530 |
| C16 | C21 | 1.364677 |
| C17 | H40 | 1.090465 |
| C17 | H41 | 1.089434 |
| C18 | C22 | 1.394588 |
| C19 | H44 | 1.087973 |
| C19 | H42 | 1.086694 |
| C19 | H43 | 1.084067 |
| C20 | C23 | 1.407088 |
| C20 | H45 | 1.082371 |
| C21 | H46 | 1.079023 |
| C22 | C23 | 1.382332 |
| C22 | H47 | 1.082088 |
| C23 | H48 | 1.081876 |
| C24 | H51 | 1.093222 |
| C24 | H49 | 1.090287 |
| C24 | H50 | 1.086572 |
| C25 | H52 | 1.090387 |
| C25 | H53 | 1.090078 |
| C25 | H54 | 1.086940 |
| C26 | C27 | 1.483201 |
| C27 | C28 | 1.390201 |
| C27 | C29 | 1.389947 |
| C28 | C30 | 1.378840 |
| C28 | H55 | 1.081706 |
| C29 | H56 | 1.082890 |
| C30 | C31 | 1.391602 |
| C31 | H57 | 1.084093 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3894.86249332 | Eh |
| Nuclear Repulsion | 3459.14152674 | Eh |
| Electronic Energy | -7354.00402005 | Eh |
| One Electron Energy | -12233.11239890 | Eh |
| Two Electron Energy | 4879.10837885 | Eh |
| Potential Energy | -7779.23140620 | Eh |
| Kinetic Energy | 3884.36891288 | Eh |
| Virial Ratio | 2.00270149 | |
| Dispersion correction | -0.032804887 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -129.00639 | 123.73080 | -5.27559 |
| y | 16.05148 | -13.75408 | 2.29740 |
| z | -13.07532 | 13.18031 | 0.10499 |
| μ [Debye] | 14.62823 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3894.86249332 | Eh |
| Final Single Point Energy | -3894.89930265 | |
| Nuclear Repulsion | 3459.14152674 | Eh |
| Zero point vibrational energy | 0.48746768 | Eh |
| Dispersion correction | -0.032804887 | Eh |
| Total enthalpy | -3894.38326735 | Eh |
| Final Gibbs free energy | -3894.46701914 | Eh |
Report data
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