GENERAL INFO
| Title: | RESERPINE_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285800 |
| 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 | 1.414510 |
| O1 | C19 | 1.402562 |
| O2 | C20 | 1.423080 |
| O2 | C30 | 1.355694 |
| O3 | C34 | 1.432027 |
| O3 | C25 | 1.325435 |
| O4 | C25 | 1.205883 |
| O5 | C30 | 1.202889 |
| O6 | C40 | 1.411518 |
| O6 | C33 | 1.345795 |
| O7 | C42 | 1.420892 |
| O7 | C38 | 1.350450 |
| O8 | C43 | 1.409453 |
| O8 | C39 | 1.352064 |
| O9 | C44 | 1.423912 |
| O9 | C41 | 1.355381 |
| N10 | C16 | 1.518382 |
| N10 | C22 | 1.506612 |
| N10 | C17 | 1.501921 |
| N10 | H85 | 1.018105 |
| N11 | C27 | 1.376803 |
| N11 | C21 | 1.375954 |
| N11 | H61 | 1.002481 |
| C12 | C15 | 1.536892 |
| C12 | C13 | 1.534494 |
| C12 | C14 | 1.530260 |
| C12 | H45 | 1.094692 |
| C13 | C18 | 1.528201 |
| C13 | C17 | 1.519010 |
| C13 | H46 | 1.093606 |
| C14 | C16 | 1.523384 |
| C14 | H48 | 1.091216 |
| C14 | H47 | 1.088822 |
| C15 | C19 | 1.530898 |
| C15 | C25 | 1.515575 |
| C15 | H49 | 1.091652 |
| C16 | C21 | 1.492248 |
| C16 | H50 | 1.094208 |
| C17 | H52 | 1.090161 |
| C17 | H51 | 1.087080 |
| C18 | C20 | 1.525906 |
| C18 | H53 | 1.095963 |
| C18 | H54 | 1.090020 |
| C19 | C20 | 1.525123 |
| C19 | H55 | 1.097462 |
| C20 | H56 | 1.092777 |
| C21 | C23 | 1.360047 |
| C22 | C24 | 1.522998 |
| C22 | H57 | 1.089678 |
| C22 | H58 | 1.088966 |
| C23 | C24 | 1.493168 |
| C23 | C26 | 1.434318 |
| C24 | H60 | 1.093457 |
| C24 | H59 | 1.091450 |
| C26 | C29 | 1.403334 |
| C26 | C27 | 1.401698 |
| C27 | C31 | 1.397084 |
| C28 | H63 | 1.094813 |
| C28 | H62 | 1.091600 |
| C28 | H64 | 1.087315 |
| C29 | C32 | 1.367746 |
| C29 | H65 | 1.082896 |
| C30 | C35 | 1.480417 |
| C31 | C33 | 1.382291 |
| C31 | H66 | 1.080105 |
| C32 | C33 | 1.414744 |
| C32 | H67 | 1.081325 |
| C34 | H69 | 1.088763 |
| C34 | H68 | 1.088150 |
| C34 | H70 | 1.084900 |
| C35 | C36 | 1.395450 |
| C35 | C37 | 1.380020 |
| C36 | C39 | 1.382687 |
| C36 | H71 | 1.077985 |
| C37 | C38 | 1.391896 |
| C37 | H72 | 1.080602 |
| C38 | C41 | 1.397184 |
| C39 | C41 | 1.409477 |
| C40 | H73 | 1.093468 |
| C40 | H74 | 1.093366 |
| C40 | H75 | 1.085966 |
| C42 | H77 | 1.092561 |
| C42 | H76 | 1.087870 |
| C42 | H78 | 1.087560 |
| C43 | H80 | 1.093655 |
| C43 | H79 | 1.093410 |
| C43 | H81 | 1.086404 |
| C44 | H83 | 1.093251 |
| C44 | H84 | 1.088197 |
| C44 | H82 | 1.087044 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2068.69747985 | Eh |
| Nuclear Repulsion | 5409.57402065 | Eh |
| Electronic Energy | -7478.27150050 | Eh |
| One Electron Energy | -13556.45560946 | Eh |
| Two Electron Energy | 6078.18410897 | Eh |
| Potential Energy | -4128.41165967 | Eh |
| Kinetic Energy | 2059.71417983 | Eh |
| Virial Ratio | 2.00436143 | |
| Dispersion correction | -0.049499275 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55117 | 2.87045 | 3.42161 |
| y | 7.87903 | -8.55868 | -0.67965 |
| z | 5.34367 | -3.83943 | 1.50424 |
| μ [Debye] | 9.65619 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2068.69747985 | Eh |
| Final Single Point Energy | -2068.74697946 | |
| Nuclear Repulsion | 5409.57402065 | Eh |
| Zero point vibrational energy | 0.72177291 | Eh |
| Dispersion correction | -0.049499275 | Eh |
| Total enthalpy | -2067.98237505 | Eh |
| Final Gibbs free energy | -2068.09370179 | Eh |
Report data
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