GENERAL INFO
| Title: | BROMOCRIPTINE_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286124 |
| 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 | 1.857942 |
| O2 | C13 | 1.401312 |
| O2 | C16 | 1.394165 |
| O3 | C13 | 1.397318 |
| O3 | H56 | 0.961030 |
| O4 | C19 | 1.203651 |
| O5 | C20 | 1.209421 |
| O6 | C26 | 1.292907 |
| O6 | H84 | 0.972673 |
| N7 | C14 | 1.457336 |
| N7 | C13 | 1.444197 |
| N7 | C19 | 1.346011 |
| N8 | C17 | 1.456912 |
| N8 | C12 | 1.456319 |
| N8 | C20 | 1.360172 |
| N9 | C16 | 1.498754 |
| N9 | C26 | 1.296848 |
| N9 | H55 | 1.013010 |
| N10 | C28 | 1.460648 |
| N10 | C38 | 1.455751 |
| N10 | C29 | 1.438164 |
| N11 | C40 | 1.380865 |
| N11 | C39 | 1.374871 |
| N11 | H81 | 1.002824 |
| C12 | C15 | 1.538766 |
| C12 | C13 | 1.516966 |
| C12 | H44 | 1.093829 |
| C14 | C21 | 1.554570 |
| C14 | C20 | 1.534889 |
| C14 | H45 | 1.090673 |
| C15 | C18 | 1.538403 |
| C15 | H46 | 1.088680 |
| C15 | H47 | 1.088144 |
| C16 | C19 | 1.545772 |
| C16 | C22 | 1.521592 |
| C17 | C18 | 1.525276 |
| C17 | H48 | 1.093605 |
| C17 | H49 | 1.086721 |
| C18 | H50 | 1.091487 |
| C18 | H51 | 1.087604 |
| C21 | C23 | 1.535633 |
| C21 | H53 | 1.092857 |
| C21 | H52 | 1.091710 |
| C22 | C25 | 1.527307 |
| C22 | C24 | 1.525132 |
| C22 | H54 | 1.090657 |
| C23 | C30 | 1.525373 |
| C23 | C31 | 1.525250 |
| C23 | H57 | 1.095219 |
| C24 | H60 | 1.090759 |
| C24 | H58 | 1.090664 |
| C24 | H59 | 1.088920 |
| C25 | H63 | 1.090819 |
| C25 | H61 | 1.090016 |
| C25 | H62 | 1.088748 |
| C26 | C27 | 1.498525 |
| C27 | C29 | 1.540719 |
| C27 | C33 | 1.497453 |
| C27 | H64 | 1.093188 |
| C28 | C34 | 1.549151 |
| C28 | C32 | 1.529983 |
| C28 | H65 | 1.106555 |
| C29 | H67 | 1.106113 |
| C29 | H66 | 1.090964 |
| C30 | H68 | 1.091964 |
| C30 | H70 | 1.090401 |
| C30 | H69 | 1.089023 |
| C31 | H73 | 1.092863 |
| C31 | H72 | 1.090724 |
| C31 | H71 | 1.090397 |
| C32 | C35 | 1.473593 |
| C32 | C33 | 1.336140 |
| C33 | H74 | 1.085311 |
| C34 | C36 | 1.488470 |
| C34 | H76 | 1.093764 |
| C34 | H75 | 1.088659 |
| C35 | C37 | 1.388461 |
| C35 | C41 | 1.386003 |
| C36 | C37 | 1.414750 |
| C36 | C40 | 1.359139 |
| C37 | C39 | 1.397084 |
| C38 | H77 | 1.100515 |
| C38 | H79 | 1.089233 |
| C38 | H78 | 1.086287 |
| C39 | C42 | 1.390962 |
| C41 | C43 | 1.401750 |
| C41 | H80 | 1.083373 |
| C42 | C43 | 1.386651 |
| C42 | H82 | 1.081920 |
| C43 | H83 | 1.081963 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4468.20822693 | Eh |
| Nuclear Repulsion | 6062.65850425 | Eh |
| Electronic Energy | -10530.86673117 | Eh |
| One Electron Energy | -18198.07124688 | Eh |
| Two Electron Energy | 7667.20451571 | Eh |
| Potential Energy | -8924.35117395 | Eh |
| Kinetic Energy | 4456.14294703 | Eh |
| Virial Ratio | 2.00270756 | |
| Dispersion correction | -0.057161864 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 139.14654 | -137.71354 | 1.43299 |
| y | 21.60273 | -19.39108 | 2.21165 |
| z | 14.54465 | -15.74091 | -1.19626 |
| μ [Debye] | 7.35625 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4468.20822693 | Eh |
| Final Single Point Energy | -4468.26538919 | |
| Nuclear Repulsion | 6062.65850425 | Eh |
| Zero point vibrational energy | 0.71343343 | Eh |
| Dispersion correction | -0.057161864 | Eh |
| Total enthalpy | -4467.51052604 | Eh |
| Final Gibbs free energy | -4467.61891743 | Eh |
Report data
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