GENERAL INFO
| Title: | Norbuprenorphine_0b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285219 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C25H36NO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.450409 |
| O1 | C21 | 1.365349 |
| O2 | C26 | 1.415408 |
| O2 | C8 | 1.403904 |
| O3 | C17 | 1.439415 |
| O3 | H51 | 0.956803 |
| O4 | C25 | 1.348740 |
| O4 | H65 | 0.959068 |
| N5 | C12 | 1.518476 |
| N5 | C19 | 1.500621 |
| N5 | H66 | 1.019923 |
| N5 | H46 | 1.017195 |
| C6 | C12 | 1.539618 |
| C6 | C7 | 1.539436 |
| C6 | C13 | 1.538733 |
| C6 | C11 | 1.529005 |
| C7 | C9 | 1.543712 |
| C7 | C15 | 1.537050 |
| C7 | C16 | 1.489758 |
| C8 | C10 | 1.568963 |
| C8 | C9 | 1.549323 |
| C8 | C14 | 1.531988 |
| C9 | H31 | 1.090314 |
| C10 | C17 | 1.576342 |
| C10 | C11 | 1.555959 |
| C10 | H32 | 1.093619 |
| C11 | H33 | 1.092075 |
| C11 | H34 | 1.085774 |
| C12 | C18 | 1.549633 |
| C12 | H35 | 1.091508 |
| C13 | C14 | 1.541810 |
| C13 | H36 | 1.091401 |
| C13 | H37 | 1.087240 |
| C14 | H38 | 1.089248 |
| C14 | H39 | 1.086821 |
| C15 | C19 | 1.514616 |
| C15 | H40 | 1.092523 |
| C15 | H41 | 1.090438 |
| C16 | C20 | 1.377249 |
| C16 | C21 | 1.371120 |
| C17 | C22 | 1.577315 |
| C17 | C23 | 1.531317 |
| C18 | C20 | 1.517145 |
| C18 | H43 | 1.095630 |
| C18 | H42 | 1.090865 |
| C19 | H44 | 1.088578 |
| C19 | H45 | 1.088453 |
| C20 | C24 | 1.393910 |
| C21 | C25 | 1.385984 |
| C22 | C30 | 1.540921 |
| C22 | C29 | 1.532778 |
| C22 | C28 | 1.532675 |
| C23 | H48 | 1.090178 |
| C23 | H49 | 1.089478 |
| C23 | H47 | 1.084153 |
| C24 | C27 | 1.389992 |
| C24 | H50 | 1.083108 |
| C25 | C27 | 1.395708 |
| C26 | H53 | 1.093320 |
| C26 | H54 | 1.090045 |
| C26 | H52 | 1.087354 |
| C27 | H55 | 1.082135 |
| C28 | H56 | 1.090700 |
| C28 | H58 | 1.090454 |
| C28 | H57 | 1.088547 |
| C29 | H60 | 1.090937 |
| C29 | H61 | 1.089317 |
| C29 | H59 | 1.085681 |
| C30 | H63 | 1.090722 |
| C30 | H62 | 1.090253 |
| C30 | H64 | 1.089401 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1329.87636126 | Eh |
| Nuclear Repulsion | 3472.16771300 | Eh |
| Electronic Energy | -4802.04407425 | Eh |
| One Electron Energy | -8691.80355282 | Eh |
| Two Electron Energy | 3889.75947856 | Eh |
| Potential Energy | -2652.64181386 | Eh |
| Kinetic Energy | 1322.76545261 | Eh |
| Virial Ratio | 2.00537579 | |
| Dispersion correction | -0.048618392 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.77431 | -32.88310 | -1.10879 |
| y | -7.64355 | 3.73231 | -3.91124 |
| z | 6.28501 | -6.55896 | -0.27395 |
| μ [Debye] | 10.35677 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1329.87636126 | Eh |
| Final Single Point Energy | -1329.92838307 | |
| Nuclear Repulsion | 3472.167713 | Eh |
| Zero point vibrational energy | 0.5913368 | Eh |
| Dispersion correction | -0.048618392 | Eh |
| Total enthalpy | -1329.30959456 | Eh |
| Final Gibbs free energy | -1329.38673829 | Eh |
Report data
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