GENERAL INFO
| Title: | BROMOCRIPTINE_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286122 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C32H41BrN5O5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C40 | 1.859359 |
| O2 | C16 | 1.437472 |
| O2 | C13 | 1.380976 |
| O3 | C13 | 1.382731 |
| O3 | H56 | 0.963376 |
| O4 | C19 | 1.202101 |
| O5 | C20 | 1.305527 |
| O5 | H84 | 0.963376 |
| O6 | C26 | 1.206315 |
| N7 | C13 | 1.447829 |
| N7 | C14 | 1.441050 |
| N7 | C19 | 1.363968 |
| N8 | C12 | 1.483674 |
| N8 | C17 | 1.479563 |
| N8 | C20 | 1.289751 |
| N9 | C16 | 1.441337 |
| N9 | C26 | 1.378370 |
| N9 | H55 | 1.005152 |
| N10 | C28 | 1.457715 |
| N10 | C38 | 1.452197 |
| N10 | C29 | 1.451458 |
| N11 | C40 | 1.383919 |
| N11 | C39 | 1.373608 |
| N11 | H81 | 1.002384 |
| C12 | C13 | 1.528257 |
| C12 | C15 | 1.515238 |
| C12 | H44 | 1.091497 |
| C14 | C21 | 1.551329 |
| C14 | C20 | 1.504489 |
| C14 | H45 | 1.094908 |
| C15 | C18 | 1.529621 |
| C15 | H46 | 1.089482 |
| C15 | H47 | 1.086882 |
| C16 | C19 | 1.540801 |
| C16 | C22 | 1.532969 |
| C17 | C18 | 1.531438 |
| C17 | H49 | 1.092209 |
| C17 | H48 | 1.091437 |
| C18 | H51 | 1.089840 |
| C18 | H50 | 1.086858 |
| C21 | C23 | 1.537128 |
| C21 | H53 | 1.091559 |
| C21 | H52 | 1.090187 |
| C22 | C24 | 1.526149 |
| C22 | C25 | 1.525905 |
| C22 | H54 | 1.091060 |
| C23 | C30 | 1.525835 |
| C23 | C31 | 1.524684 |
| C23 | H57 | 1.094095 |
| C24 | H58 | 1.093039 |
| C24 | H60 | 1.090549 |
| C24 | H59 | 1.089091 |
| C25 | H61 | 1.090142 |
| C25 | H62 | 1.089416 |
| C25 | H63 | 1.088800 |
| C26 | C27 | 1.523005 |
| C27 | C29 | 1.517851 |
| C27 | C33 | 1.502533 |
| C27 | H64 | 1.097289 |
| C28 | C34 | 1.549514 |
| C28 | C32 | 1.527877 |
| C28 | H65 | 1.107702 |
| C29 | H67 | 1.100971 |
| C29 | H66 | 1.089102 |
| C30 | H69 | 1.092340 |
| C30 | H68 | 1.092213 |
| C30 | H70 | 1.089623 |
| C31 | H73 | 1.090944 |
| C31 | H72 | 1.090522 |
| C31 | H71 | 1.089910 |
| C32 | C35 | 1.477617 |
| C32 | C33 | 1.329471 |
| C33 | H74 | 1.084849 |
| C34 | C36 | 1.489715 |
| C34 | H76 | 1.093601 |
| C34 | H75 | 1.088760 |
| C35 | C37 | 1.388307 |
| C35 | C41 | 1.385744 |
| C36 | C37 | 1.417759 |
| C36 | C40 | 1.357684 |
| C37 | C39 | 1.397558 |
| C38 | H77 | 1.101764 |
| C38 | H79 | 1.088877 |
| C38 | H78 | 1.087449 |
| C39 | C42 | 1.392450 |
| C41 | C43 | 1.403498 |
| C41 | H80 | 1.083904 |
| C42 | C43 | 1.385668 |
| C42 | H82 | 1.081954 |
| C43 | H83 | 1.082883 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4468.20179188 | Eh |
| Nuclear Repulsion | 6157.65789929 | Eh |
| Electronic Energy | -10625.85969117 | Eh |
| One Electron Energy | -18390.05222372 | Eh |
| Two Electron Energy | 7764.19253255 | Eh |
| Potential Energy | -8924.34053320 | Eh |
| Kinetic Energy | 4456.13874132 | Eh |
| Virial Ratio | 2.00270706 | |
| Dispersion correction | -0.059425648 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 130.87213 | -123.91943 | 6.95270 |
| y | 20.66040 | -24.29530 | -3.63490 |
| z | 8.23427 | -9.41614 | -1.18186 |
| μ [Debye] | 20.16678 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4468.20179188 | Eh |
| Final Single Point Energy | -4468.26054444 | |
| Nuclear Repulsion | 6157.65789929 | Eh |
| Zero point vibrational energy | 0.71306129 | Eh |
| Dispersion correction | -0.059425648 | Eh |
| Total enthalpy | -4467.50615578 | Eh |
| Final Gibbs free energy | -4467.61335303 | Eh |
Report data
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