GENERAL INFO
| Title: | RESERPINE_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285798 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C33H41N2O9 |
| 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 | C28 | 1.438016 |
| O1 | C19 | 1.435793 |
| O2 | C20 | 1.468701 |
| O2 | C30 | 1.298765 |
| O3 | C34 | 1.432833 |
| O3 | C25 | 1.326246 |
| O4 | C25 | 1.204280 |
| O5 | C30 | 1.279440 |
| O5 | H85 | 1.026308 |
| O6 | C40 | 1.406967 |
| O6 | C33 | 1.354312 |
| O7 | C42 | 1.427439 |
| O7 | C38 | 1.351570 |
| O8 | C43 | 1.414930 |
| O8 | C39 | 1.346440 |
| O9 | C44 | 1.432927 |
| O9 | C41 | 1.326712 |
| N10 | C16 | 1.467653 |
| N10 | C22 | 1.463906 |
| N10 | C17 | 1.455208 |
| N11 | C21 | 1.382531 |
| N11 | C27 | 1.376206 |
| N11 | H61 | 1.001195 |
| C12 | C15 | 1.544023 |
| C12 | C13 | 1.531357 |
| C12 | C14 | 1.528865 |
| C12 | H45 | 1.092729 |
| C13 | C18 | 1.528138 |
| C13 | C17 | 1.523227 |
| C13 | H46 | 1.095520 |
| C14 | C16 | 1.526642 |
| C14 | H47 | 1.091993 |
| C14 | H48 | 1.091565 |
| C15 | C19 | 1.528773 |
| C15 | C25 | 1.514654 |
| C15 | H49 | 1.093368 |
| C16 | C21 | 1.503807 |
| C16 | H50 | 1.095087 |
| C17 | H51 | 1.099101 |
| C17 | H52 | 1.092814 |
| C18 | C20 | 1.511382 |
| C18 | H54 | 1.090974 |
| C18 | H53 | 1.090742 |
| C19 | C20 | 1.521611 |
| C19 | H55 | 1.091907 |
| C20 | H56 | 1.094619 |
| C21 | C23 | 1.358231 |
| C22 | C24 | 1.539797 |
| C22 | H57 | 1.091960 |
| C22 | H58 | 1.091493 |
| C23 | C24 | 1.495474 |
| C23 | C26 | 1.437902 |
| C24 | H60 | 1.094881 |
| C24 | H59 | 1.092205 |
| C26 | C27 | 1.402752 |
| C26 | C29 | 1.400709 |
| C27 | C31 | 1.397284 |
| C28 | H62 | 1.092961 |
| C28 | H64 | 1.086802 |
| C28 | H63 | 1.085969 |
| C29 | C32 | 1.371513 |
| C29 | H65 | 1.083090 |
| C30 | C35 | 1.428745 |
| C31 | C33 | 1.382599 |
| C31 | H66 | 1.080635 |
| C32 | C33 | 1.410373 |
| C32 | H67 | 1.081535 |
| C34 | H69 | 1.088759 |
| C34 | H68 | 1.088190 |
| C34 | H70 | 1.084858 |
| C35 | C36 | 1.402996 |
| C35 | C37 | 1.395368 |
| C36 | C39 | 1.377357 |
| C36 | H71 | 1.078739 |
| C37 | C38 | 1.377447 |
| C37 | H72 | 1.080526 |
| C38 | C41 | 1.409107 |
| C39 | C41 | 1.418673 |
| C40 | H73 | 1.094426 |
| C40 | H74 | 1.094155 |
| C40 | H75 | 1.086629 |
| C42 | H76 | 1.092631 |
| C42 | H77 | 1.089296 |
| C42 | H78 | 1.086060 |
| C43 | H79 | 1.092700 |
| C43 | H80 | 1.092692 |
| C43 | H81 | 1.085668 |
| C44 | H83 | 1.088716 |
| C44 | H82 | 1.086135 |
| C44 | H84 | 1.085895 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2068.67804633 | Eh |
| Nuclear Repulsion | 5412.59953492 | Eh |
| Electronic Energy | -7481.27758124 | Eh |
| One Electron Energy | -13562.47828995 | Eh |
| Two Electron Energy | 6081.20070871 | Eh |
| Potential Energy | -4128.37221943 | Eh |
| Kinetic Energy | 2059.69417311 | Eh |
| Virial Ratio | 2.00436175 | |
| Dispersion correction | -0.049000560 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.18049 | 7.72534 | 4.54485 |
| y | -4.24387 | 4.97182 | 0.72795 |
| z | -2.60194 | 2.41292 | -0.18903 |
| μ [Debye] | 11.70919 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2068.67804633 | Eh |
| Final Single Point Energy | -2068.7270467 | |
| Nuclear Repulsion | 5412.59953492 | Eh |
| Zero point vibrational energy | 0.7193248 | Eh |
| Dispersion correction | -0.049000560 | Eh |
| Total enthalpy | -2067.96525507 | Eh |
| Final Gibbs free energy | -2068.07545589 | Eh |
Report data
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