GENERAL INFO
| Title: | BROMOCRIPTINE_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286121 |
| 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 | 1.859227 |
| O2 | C16 | 1.432457 |
| O2 | C13 | 1.379138 |
| O3 | C13 | 1.386706 |
| O3 | H56 | 0.963070 |
| O4 | C19 | 1.203245 |
| O5 | C20 | 1.303850 |
| O5 | H84 | 0.970268 |
| O6 | C26 | 1.205712 |
| N7 | C13 | 1.446819 |
| N7 | C14 | 1.435885 |
| N7 | C19 | 1.359836 |
| N8 | C12 | 1.483491 |
| N8 | C17 | 1.481018 |
| N8 | C20 | 1.288170 |
| N9 | C16 | 1.446490 |
| N9 | C26 | 1.378141 |
| N9 | H55 | 1.005569 |
| N10 | C28 | 1.457448 |
| N10 | C38 | 1.452286 |
| N10 | C29 | 1.451199 |
| N11 | C40 | 1.384026 |
| N11 | C39 | 1.373609 |
| N11 | H81 | 1.002416 |
| C12 | C13 | 1.523704 |
| C12 | C15 | 1.516605 |
| C12 | H44 | 1.091531 |
| C14 | C21 | 1.559730 |
| C14 | C20 | 1.506753 |
| C14 | H45 | 1.095673 |
| C15 | C18 | 1.529916 |
| C15 | H46 | 1.089578 |
| C15 | H47 | 1.086890 |
| C16 | C19 | 1.542445 |
| C16 | C22 | 1.529727 |
| C17 | C18 | 1.527967 |
| C17 | H49 | 1.089884 |
| C17 | H48 | 1.087971 |
| C18 | H51 | 1.090310 |
| C18 | H50 | 1.086977 |
| C21 | C23 | 1.534953 |
| C21 | H52 | 1.092754 |
| C21 | H53 | 1.089487 |
| C22 | C24 | 1.526027 |
| C22 | C25 | 1.525949 |
| C22 | H54 | 1.092163 |
| C23 | C30 | 1.527296 |
| C23 | C31 | 1.525302 |
| C23 | H57 | 1.093347 |
| C24 | H58 | 1.093080 |
| C24 | H60 | 1.090098 |
| C24 | H59 | 1.089069 |
| C25 | H61 | 1.090461 |
| C25 | H62 | 1.089303 |
| C25 | H63 | 1.089199 |
| C26 | C27 | 1.524867 |
| C27 | C29 | 1.518109 |
| C27 | C33 | 1.503756 |
| C27 | H64 | 1.097507 |
| C28 | C34 | 1.550462 |
| C28 | C32 | 1.527285 |
| C28 | H65 | 1.107501 |
| C29 | H67 | 1.101167 |
| C29 | H66 | 1.089006 |
| C30 | H68 | 1.099036 |
| C30 | H69 | 1.095995 |
| C30 | H70 | 1.089229 |
| C31 | H72 | 1.091935 |
| C31 | H71 | 1.089828 |
| C31 | H73 | 1.089787 |
| C32 | C35 | 1.476995 |
| C32 | C33 | 1.329759 |
| C33 | H74 | 1.085983 |
| C34 | C36 | 1.490215 |
| C34 | H76 | 1.093520 |
| C34 | H75 | 1.088782 |
| C35 | C37 | 1.387836 |
| C35 | C41 | 1.385465 |
| C36 | C37 | 1.417544 |
| C36 | C40 | 1.357914 |
| C37 | C39 | 1.397403 |
| C38 | H77 | 1.101675 |
| C38 | H79 | 1.088869 |
| C38 | H78 | 1.087444 |
| C39 | C42 | 1.392558 |
| C41 | C43 | 1.403717 |
| C41 | H80 | 1.083747 |
| C42 | C43 | 1.386070 |
| C42 | H82 | 1.081967 |
| C43 | H83 | 1.083233 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4468.20789315 | Eh |
| Nuclear Repulsion | 6226.78689178 | Eh |
| Electronic Energy | -10694.99478493 | Eh |
| One Electron Energy | -18527.26720824 | Eh |
| Two Electron Energy | 7832.27242331 | Eh |
| Potential Energy | -8924.34669591 | Eh |
| Kinetic Energy | 4456.13880276 | Eh |
| Virial Ratio | 2.00270842 | |
| Dispersion correction | -0.058276012 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 132.76725 | -127.19661 | 5.57064 |
| y | 6.17385 | -9.89415 | -3.72031 |
| z | 3.44015 | -4.16337 | -0.72322 |
| μ [Debye] | 17.12571 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4468.20789315 | Eh |
| Final Single Point Energy | -4468.26616889 | |
| Nuclear Repulsion | 6226.78689178 | Eh |
| Zero point vibrational energy | 0.71310278 | Eh |
| Dispersion correction | -0.058276012 | Eh |
| Total enthalpy | -4467.51191142 | Eh |
| Final Gibbs free energy | -4467.61886799 | Eh |
Report data
This HTML file
