GENERAL INFO
| Title: | NICERGOLINE_6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285865 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C24H27BrN3O3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C30 | 1.878819 |
| O2 | C8 | 1.432095 |
| O2 | C24 | 1.417318 |
| O3 | C17 | 1.426356 |
| O3 | C26 | 1.344721 |
| O4 | C26 | 1.204546 |
| N5 | C9 | 1.513781 |
| N5 | C14 | 1.499585 |
| N5 | C19 | 1.484452 |
| N5 | H58 | 1.025068 |
| N6 | C25 | 1.445957 |
| N6 | C21 | 1.377245 |
| N6 | C18 | 1.372187 |
| N7 | C29 | 1.325738 |
| N7 | C31 | 1.325534 |
| C8 | C9 | 1.558421 |
| C8 | C10 | 1.531372 |
| C8 | C13 | 1.515802 |
| C9 | C12 | 1.538572 |
| C9 | H32 | 1.091718 |
| C10 | C11 | 1.523918 |
| C10 | H33 | 1.093420 |
| C10 | H34 | 1.089810 |
| C11 | C17 | 1.523513 |
| C11 | C14 | 1.519302 |
| C11 | H35 | 1.093892 |
| C12 | C16 | 1.491668 |
| C12 | H37 | 1.094930 |
| C12 | H36 | 1.089550 |
| C13 | C15 | 1.388093 |
| C13 | C20 | 1.381132 |
| C14 | H39 | 1.090448 |
| C14 | H38 | 1.087485 |
| C15 | C16 | 1.413731 |
| C15 | C18 | 1.397713 |
| C16 | C21 | 1.364612 |
| C17 | H40 | 1.090499 |
| C17 | H41 | 1.088753 |
| C18 | C22 | 1.394511 |
| C19 | H44 | 1.087860 |
| C19 | H42 | 1.086587 |
| C19 | H43 | 1.084063 |
| C20 | C23 | 1.406930 |
| C20 | H45 | 1.082405 |
| C21 | H46 | 1.079025 |
| C22 | C23 | 1.382423 |
| C22 | H47 | 1.082092 |
| C23 | H48 | 1.081875 |
| C24 | H51 | 1.093428 |
| C24 | H49 | 1.090264 |
| C24 | H50 | 1.086738 |
| C25 | H52 | 1.090274 |
| C25 | H53 | 1.090183 |
| C25 | H54 | 1.086930 |
| C26 | C27 | 1.482419 |
| C27 | C29 | 1.390411 |
| C27 | C28 | 1.390264 |
| C28 | C30 | 1.378604 |
| C28 | H55 | 1.081643 |
| C29 | H56 | 1.082721 |
| C30 | C31 | 1.391658 |
| C31 | H57 | 1.084114 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3894.86061687 | Eh |
| Nuclear Repulsion | 3450.33286335 | Eh |
| Electronic Energy | -7345.19348022 | Eh |
| One Electron Energy | -12215.48308273 | Eh |
| Two Electron Energy | 4870.28960252 | Eh |
| Potential Energy | -7779.22941107 | Eh |
| Kinetic Energy | 3884.36879420 | Eh |
| Virial Ratio | 2.00270104 | |
| Dispersion correction | -0.032957871 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -130.79042 | 125.81536 | -4.97506 |
| y | -9.87772 | 11.30926 | 1.43154 |
| z | 10.71531 | -9.99907 | 0.71624 |
| μ [Debye] | 13.28403 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3894.86061687 | Eh |
| Nuclear Repulsion | 3450.33286335 | Eh |
| Zero point vibrational energy | 0.48754705 | Eh |
| Dispersion correction | -0.032957871 | Eh |
Report data
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