GENERAL INFO
| Title: | BROMOCRIPTINE_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286125 |
| 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 | 1.857330 |
| O2 | C16 | 1.423185 |
| O2 | C13 | 1.381504 |
| O3 | C13 | 1.412670 |
| O3 | H56 | 0.960782 |
| O4 | C19 | 1.205500 |
| O5 | C20 | 1.211369 |
| O6 | C26 | 1.208395 |
| N7 | C14 | 1.465843 |
| N7 | C13 | 1.442010 |
| N7 | C19 | 1.351503 |
| N8 | C17 | 1.458387 |
| N8 | C12 | 1.455530 |
| N8 | C20 | 1.357535 |
| N9 | C16 | 1.455959 |
| N9 | C26 | 1.352955 |
| N9 | H55 | 1.005984 |
| N10 | C28 | 1.511983 |
| N10 | C29 | 1.497600 |
| N10 | C38 | 1.488456 |
| N10 | H84 | 1.020419 |
| N11 | C39 | 1.377967 |
| N11 | C40 | 1.376659 |
| N11 | H81 | 1.003292 |
| C12 | C15 | 1.535269 |
| C12 | C13 | 1.519071 |
| C12 | H44 | 1.092551 |
| C14 | C21 | 1.543256 |
| C14 | C20 | 1.541519 |
| C14 | H45 | 1.094838 |
| C15 | C18 | 1.533518 |
| C15 | H47 | 1.089022 |
| C15 | H46 | 1.088545 |
| C16 | C19 | 1.542890 |
| C16 | C22 | 1.534237 |
| C17 | C18 | 1.525349 |
| C17 | H48 | 1.093023 |
| C17 | H49 | 1.087117 |
| C18 | H50 | 1.092140 |
| C18 | H51 | 1.088067 |
| C21 | C23 | 1.539031 |
| C21 | H52 | 1.090993 |
| C21 | H53 | 1.090493 |
| C22 | C24 | 1.527256 |
| C22 | C25 | 1.525296 |
| C22 | H54 | 1.090555 |
| C23 | C31 | 1.526600 |
| C23 | C30 | 1.525646 |
| C23 | H57 | 1.094897 |
| C24 | H58 | 1.091667 |
| C24 | H60 | 1.089949 |
| C24 | H59 | 1.089255 |
| C25 | H62 | 1.089721 |
| C25 | H61 | 1.089675 |
| C25 | H63 | 1.089412 |
| C26 | C27 | 1.544661 |
| C27 | C29 | 1.511475 |
| C27 | C33 | 1.501102 |
| C27 | H64 | 1.094957 |
| C28 | C34 | 1.546147 |
| C28 | C32 | 1.528160 |
| C28 | H65 | 1.093643 |
| C29 | H67 | 1.089883 |
| C29 | H66 | 1.088100 |
| C30 | H68 | 1.092473 |
| C30 | H70 | 1.090935 |
| C30 | H69 | 1.088369 |
| C31 | H72 | 1.092710 |
| C31 | H71 | 1.090670 |
| C31 | H73 | 1.089177 |
| C32 | C35 | 1.474840 |
| C32 | C33 | 1.329962 |
| C33 | H74 | 1.084531 |
| C34 | C36 | 1.488443 |
| C34 | H76 | 1.097939 |
| C34 | H75 | 1.089674 |
| C35 | C37 | 1.388381 |
| C35 | C41 | 1.384458 |
| C36 | C37 | 1.415310 |
| C36 | C40 | 1.360266 |
| C37 | C39 | 1.394952 |
| C38 | H77 | 1.087489 |
| C38 | H79 | 1.086513 |
| C38 | H78 | 1.084161 |
| C39 | C42 | 1.391958 |
| C41 | C43 | 1.403337 |
| C41 | H80 | 1.083375 |
| C42 | C43 | 1.385923 |
| C42 | H82 | 1.081743 |
| C43 | H83 | 1.082259 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4468.22445869 | Eh |
| Nuclear Repulsion | 6154.50823180 | Eh |
| Electronic Energy | -10622.73269049 | Eh |
| One Electron Energy | -18383.39069810 | Eh |
| Two Electron Energy | 7760.65800760 | Eh |
| Potential Energy | -8924.37297672 | Eh |
| Kinetic Energy | 4456.14851803 | Eh |
| Virial Ratio | 2.00270995 | |
| Dispersion correction | -0.057410489 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -141.37421 | 146.14850 | 4.77428 |
| y | 19.45044 | -17.15548 | 2.29497 |
| z | 9.73129 | -9.96389 | -0.23260 |
| μ [Debye] | 13.47747 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4468.22445869 | Eh |
| Final Single Point Energy | -4468.28187203 | |
| Nuclear Repulsion | 6154.5082318 | Eh |
| Zero point vibrational energy | 0.71622425 | Eh |
| Dispersion correction | -0.057410489 | Eh |
| Total enthalpy | -4467.5246204 | Eh |
| Final Gibbs free energy | -4467.63208428 | Eh |
Report data
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