GENERAL INFO
| Title: | NICERGOLINE_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285869 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C24H27BrN3O3 |
| 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 | C30 | 1.863157 |
| O2 | C8 | 1.436980 |
| O2 | C24 | 1.410143 |
| O3 | C17 | 1.456946 |
| O3 | C26 | 1.317813 |
| O4 | C26 | 1.196819 |
| N5 | C9 | 1.462964 |
| N5 | C14 | 1.457171 |
| N5 | C19 | 1.452585 |
| N6 | C25 | 1.442962 |
| N6 | C21 | 1.383067 |
| N6 | C18 | 1.370487 |
| N7 | C31 | 1.343402 |
| N7 | C29 | 1.337857 |
| N7 | H58 | 1.011306 |
| C8 | C9 | 1.572612 |
| C8 | C10 | 1.523886 |
| C8 | C13 | 1.517714 |
| C9 | C12 | 1.544247 |
| C9 | H32 | 1.107297 |
| C10 | C11 | 1.522819 |
| C10 | H33 | 1.092671 |
| C10 | H34 | 1.089837 |
| C11 | C14 | 1.516775 |
| C11 | C17 | 1.515654 |
| C11 | H35 | 1.093229 |
| C12 | C16 | 1.494299 |
| C12 | H37 | 1.091468 |
| C12 | H36 | 1.089256 |
| C13 | C15 | 1.387159 |
| C13 | C20 | 1.382044 |
| C14 | H39 | 1.106123 |
| C14 | H38 | 1.091596 |
| C15 | C16 | 1.418175 |
| C15 | C18 | 1.400318 |
| C16 | C21 | 1.362622 |
| C17 | H40 | 1.088722 |
| C17 | H41 | 1.087998 |
| C18 | C22 | 1.394356 |
| C19 | H44 | 1.101937 |
| C19 | H42 | 1.089334 |
| C19 | H43 | 1.086967 |
| C20 | C23 | 1.406013 |
| C20 | H45 | 1.083442 |
| C21 | H46 | 1.079192 |
| C22 | C23 | 1.383889 |
| C22 | H47 | 1.082312 |
| C23 | H48 | 1.082660 |
| C24 | H51 | 1.092446 |
| C24 | H49 | 1.091349 |
| C24 | H50 | 1.089927 |
| C25 | H52 | 1.091037 |
| C25 | H53 | 1.090886 |
| C25 | H54 | 1.087204 |
| C26 | C27 | 1.508846 |
| C27 | C28 | 1.389585 |
| C27 | C29 | 1.375726 |
| C28 | C30 | 1.392437 |
| C28 | H55 | 1.086809 |
| C29 | H56 | 1.080988 |
| C30 | C31 | 1.376681 |
| C31 | H57 | 1.080322 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3894.82167751 | Eh |
| Nuclear Repulsion | 3816.38326516 | Eh |
| Electronic Energy | -7711.20494267 | Eh |
| One Electron Energy | -12947.78798336 | Eh |
| Two Electron Energy | 5236.58304069 | Eh |
| Potential Energy | -7780.13727913 | Eh |
| Kinetic Energy | 3885.31560163 | Eh |
| Virial Ratio | 2.00244667 | |
| Dispersion correction | -0.037236049 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.01673 | -45.53735 | -4.52062 |
| y | 51.78450 | -53.56718 | -1.78268 |
| z | 4.98601 | -5.41925 | -0.43324 |
| μ [Debye] | 12.40067 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3894.82167751 | Eh |
| Final Single Point Energy | -3894.85891818 | |
| Nuclear Repulsion | 3816.38326516 | Eh |
| Zero point vibrational energy | 0.48572332 | Eh |
| Dispersion correction | -0.037236049 | Eh |
| Total enthalpy | -3894.34465346 | Eh |
| Final Gibbs free energy | -3894.42740833 | Eh |
Report data
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