GENERAL INFO
| Title: | NICERGOLINE_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285868 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C24H27BrN3O3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C30 | 1.879689 |
| O2 | C8 | 1.437049 |
| O2 | C24 | 1.422737 |
| O3 | C17 | 1.426995 |
| O3 | C26 | 1.345153 |
| O4 | C26 | 1.204465 |
| N5 | C9 | 1.511654 |
| N5 | C14 | 1.500741 |
| N5 | C19 | 1.483862 |
| N5 | H58 | 1.026401 |
| N6 | C25 | 1.446320 |
| N6 | C21 | 1.376647 |
| N6 | C18 | 1.372579 |
| N7 | C31 | 1.326103 |
| N7 | C29 | 1.324742 |
| C8 | C9 | 1.563896 |
| C8 | C10 | 1.529359 |
| C8 | C13 | 1.513329 |
| C9 | C12 | 1.537089 |
| C9 | H32 | 1.091951 |
| C10 | C11 | 1.524947 |
| C10 | H33 | 1.093733 |
| C10 | H34 | 1.089351 |
| C11 | C17 | 1.523777 |
| C11 | C14 | 1.519609 |
| C11 | H35 | 1.093060 |
| C12 | C16 | 1.492207 |
| C12 | H37 | 1.096586 |
| C12 | H36 | 1.089452 |
| C13 | C15 | 1.388318 |
| C13 | C20 | 1.381033 |
| C14 | H39 | 1.090372 |
| C14 | H38 | 1.087250 |
| C15 | C16 | 1.414925 |
| C15 | C18 | 1.397875 |
| C16 | C21 | 1.365046 |
| C17 | H40 | 1.090651 |
| C17 | H41 | 1.088650 |
| C18 | C22 | 1.394266 |
| C19 | H44 | 1.087846 |
| C19 | H42 | 1.086565 |
| C19 | H43 | 1.084247 |
| C20 | C23 | 1.406480 |
| C20 | H45 | 1.082127 |
| C21 | H46 | 1.079027 |
| C22 | C23 | 1.382833 |
| C22 | H47 | 1.082068 |
| C23 | H48 | 1.081871 |
| C24 | H49 | 1.091719 |
| C24 | H51 | 1.089594 |
| C24 | H50 | 1.087139 |
| C25 | H52 | 1.090256 |
| C25 | H53 | 1.090073 |
| C25 | H54 | 1.086898 |
| C26 | C27 | 1.482203 |
| C27 | C29 | 1.390916 |
| C27 | C28 | 1.390098 |
| C28 | C30 | 1.379949 |
| C28 | H55 | 1.080621 |
| C29 | H56 | 1.083460 |
| C30 | C31 | 1.390785 |
| C31 | H57 | 1.084117 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3894.86028368 | Eh |
| Nuclear Repulsion | 3462.48838816 | Eh |
| Electronic Energy | -7357.34867184 | Eh |
| One Electron Energy | -12239.72492860 | Eh |
| Two Electron Energy | 4882.37625676 | Eh |
| Potential Energy | -7779.22732307 | Eh |
| Kinetic Energy | 3884.36703938 | Eh |
| Virial Ratio | 2.00270140 | |
| Dispersion correction | -0.033238384 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -126.52491 | 121.05068 | -5.47423 |
| y | 21.12554 | -19.98211 | 1.14342 |
| z | -3.61233 | 4.78903 | 1.17670 |
| μ [Debye] | 14.52593 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3894.86028368 | Eh |
| Nuclear Repulsion | 3462.48838816 | Eh |
| Zero point vibrational energy | 0.48739715 | Eh |
| Dispersion correction | -0.033238384 | Eh |
Report data
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