GENERAL INFO
| Title: | BROMOCRIPTINE_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286123 |
| 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 | 1.859318 |
| O2 | C13 | 1.404622 |
| O2 | C16 | 1.392824 |
| O3 | C13 | 1.379200 |
| O3 | H56 | 0.961135 |
| O4 | C19 | 1.226890 |
| O5 | C20 | 1.208067 |
| O6 | C26 | 1.279319 |
| O6 | H84 | 1.017949 |
| N7 | C14 | 1.464236 |
| N7 | C13 | 1.460712 |
| N7 | C19 | 1.319466 |
| N8 | C17 | 1.458115 |
| N8 | C12 | 1.455066 |
| N8 | C20 | 1.360348 |
| N9 | C16 | 1.484087 |
| N9 | C26 | 1.313830 |
| N9 | H55 | 1.009584 |
| N10 | C28 | 1.460695 |
| N10 | C38 | 1.453859 |
| N10 | C29 | 1.444120 |
| N11 | C40 | 1.381885 |
| N11 | C39 | 1.375267 |
| N11 | H81 | 1.002553 |
| C12 | C15 | 1.539003 |
| C12 | C13 | 1.518207 |
| C12 | H44 | 1.093571 |
| C14 | C21 | 1.552209 |
| C14 | C20 | 1.537364 |
| C14 | H45 | 1.090976 |
| C15 | C18 | 1.538122 |
| C15 | H46 | 1.088810 |
| C15 | H47 | 1.088155 |
| C16 | C22 | 1.533524 |
| C16 | C19 | 1.529615 |
| C17 | C18 | 1.525118 |
| C17 | H48 | 1.093414 |
| C17 | H49 | 1.086674 |
| C18 | H50 | 1.091630 |
| C18 | H51 | 1.087496 |
| C21 | C23 | 1.536367 |
| C21 | H53 | 1.092041 |
| C21 | H52 | 1.091153 |
| C22 | C24 | 1.526095 |
| C22 | C25 | 1.525380 |
| C22 | H54 | 1.094381 |
| C23 | C31 | 1.525570 |
| C23 | C30 | 1.525154 |
| C23 | H57 | 1.094557 |
| C24 | H60 | 1.090347 |
| C24 | H58 | 1.090258 |
| C24 | H59 | 1.088751 |
| C25 | H63 | 1.090811 |
| C25 | H61 | 1.090518 |
| C25 | H62 | 1.088659 |
| C26 | C27 | 1.494264 |
| C27 | C29 | 1.527296 |
| C27 | C33 | 1.508211 |
| C27 | H64 | 1.094813 |
| C28 | C34 | 1.549148 |
| C28 | C32 | 1.528548 |
| C28 | H65 | 1.106225 |
| C29 | H67 | 1.100765 |
| C29 | H66 | 1.091139 |
| C30 | H68 | 1.092094 |
| C30 | H70 | 1.090354 |
| C30 | H69 | 1.088953 |
| C31 | H73 | 1.091770 |
| C31 | H72 | 1.091627 |
| C31 | H71 | 1.090155 |
| C32 | C35 | 1.475507 |
| C32 | C33 | 1.329837 |
| C33 | H74 | 1.084471 |
| C34 | C36 | 1.489498 |
| C34 | H76 | 1.093717 |
| C34 | H75 | 1.088819 |
| C35 | C37 | 1.388671 |
| C35 | C41 | 1.384592 |
| C36 | C37 | 1.416563 |
| C36 | C40 | 1.358393 |
| C37 | C39 | 1.396262 |
| C38 | H77 | 1.100706 |
| C38 | H79 | 1.089216 |
| C38 | H78 | 1.086652 |
| C39 | C42 | 1.392046 |
| C41 | C43 | 1.403211 |
| C41 | H80 | 1.083124 |
| C42 | C43 | 1.385934 |
| C42 | H82 | 1.081963 |
| C43 | H83 | 1.082218 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4468.21970125 | Eh |
| Nuclear Repulsion | 5943.69003823 | Eh |
| Electronic Energy | -10411.90973948 | Eh |
| One Electron Energy | -17960.40664484 | Eh |
| Two Electron Energy | 7548.49690536 | Eh |
| Potential Energy | -8924.36628884 | Eh |
| Kinetic Energy | 4456.14658759 | Eh |
| Virial Ratio | 2.00270932 | |
| Dispersion correction | -0.054718177 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -155.72058 | 152.72390 | -2.99668 |
| y | -8.89500 | 7.06993 | -1.82507 |
| z | 19.52247 | -20.31396 | -0.79149 |
| μ [Debye] | 9.14250 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4468.21970125 | Eh |
| Final Single Point Energy | -4468.27441931 | |
| Nuclear Repulsion | 5943.69003823 | Eh |
| Zero point vibrational energy | 0.71320842 | Eh |
| Dispersion correction | -0.054718177 | Eh |
| Total enthalpy | -4467.52017565 | Eh |
| Final Gibbs free energy | -4467.62811276 | Eh |
Report data
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