GENERAL INFO
| Title: | Norbuprenorphine_0a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285220 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C25H36NO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.449347 |
| O1 | C21 | 1.365606 |
| O2 | C26 | 1.419897 |
| O2 | C8 | 1.412334 |
| O3 | C17 | 1.416015 |
| O3 | H51 | 0.962259 |
| O4 | C25 | 1.348305 |
| O4 | H65 | 0.959052 |
| N5 | C12 | 1.518973 |
| N5 | C19 | 1.500838 |
| N5 | H66 | 1.019520 |
| N5 | H46 | 1.017402 |
| C6 | C7 | 1.540301 |
| C6 | C12 | 1.540204 |
| C6 | C13 | 1.536962 |
| C6 | C11 | 1.531061 |
| C7 | C9 | 1.545210 |
| C7 | C15 | 1.536901 |
| C7 | C16 | 1.490509 |
| C8 | C10 | 1.579252 |
| C8 | C9 | 1.543018 |
| C8 | C14 | 1.532777 |
| C9 | H31 | 1.090213 |
| C10 | C17 | 1.568327 |
| C10 | C11 | 1.547653 |
| C10 | H32 | 1.092482 |
| C11 | H33 | 1.092744 |
| C11 | H34 | 1.089372 |
| C12 | C18 | 1.549446 |
| C12 | H35 | 1.091537 |
| C13 | C14 | 1.541012 |
| C13 | H36 | 1.091423 |
| C13 | H37 | 1.087089 |
| C14 | H38 | 1.088953 |
| C14 | H39 | 1.086613 |
| C15 | C19 | 1.514020 |
| C15 | H40 | 1.093065 |
| C15 | H41 | 1.090337 |
| C16 | C20 | 1.377634 |
| C16 | C21 | 1.371362 |
| C17 | C22 | 1.583085 |
| C17 | C23 | 1.530394 |
| C18 | C20 | 1.516989 |
| C18 | H43 | 1.095599 |
| C18 | H42 | 1.090899 |
| C19 | H44 | 1.088580 |
| C19 | H45 | 1.088422 |
| C20 | C24 | 1.393762 |
| C21 | C25 | 1.386119 |
| C22 | C30 | 1.539925 |
| C22 | C29 | 1.536142 |
| C22 | C28 | 1.534410 |
| C23 | H47 | 1.091418 |
| C23 | H48 | 1.088739 |
| C23 | H49 | 1.087241 |
| C24 | C27 | 1.389835 |
| C24 | H50 | 1.083100 |
| C25 | C27 | 1.395592 |
| C26 | H53 | 1.091730 |
| C26 | H54 | 1.089179 |
| C26 | H52 | 1.086945 |
| C27 | H55 | 1.082124 |
| C28 | H57 | 1.093746 |
| C28 | H56 | 1.090562 |
| C28 | H58 | 1.089598 |
| C29 | H60 | 1.090663 |
| C29 | H61 | 1.090278 |
| C29 | H59 | 1.088528 |
| C30 | H62 | 1.090815 |
| C30 | H64 | 1.089758 |
| C30 | H63 | 1.085763 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1329.88213086 | Eh |
| Nuclear Repulsion | 3462.22078883 | Eh |
| Electronic Energy | -4792.10291969 | Eh |
| One Electron Energy | -8671.05220253 | Eh |
| Two Electron Energy | 3878.94928284 | Eh |
| Potential Energy | -2652.64597608 | Eh |
| Kinetic Energy | 1322.76384522 | Eh |
| Virial Ratio | 2.00538137 | |
| Dispersion correction | -0.047999039 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.52684 | 34.00358 | 1.47674 |
| y | 12.66230 | -8.49886 | 4.16345 |
| z | 6.32294 | -6.05357 | 0.26937 |
| μ [Debye] | 11.24947 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1329.88213086 | Eh |
| Nuclear Repulsion | 3462.22078883 | Eh |
| Zero point vibrational energy | 0.59157645 | Eh |
| Dispersion correction | -0.047999039 | Eh |
Report data
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