GENERAL INFO
| Title: | dodemorph_trans_CONF26_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466487 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C18H36NO |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C8 | 1.403263 |
| O1 | C9 | 1.402747 |
| N2 | C7 | 1.499429 |
| N2 | C3 | 1.529219 |
| N2 | C6 | 1.499364 |
| N2 | H56 | 1.023772 |
| C3 | H21 | 1.094435 |
| C3 | C4 | 1.529915 |
| C3 | C5 | 1.530673 |
| C4 | C10 | 1.531892 |
| C4 | H23 | 1.092103 |
| C4 | H22 | 1.089688 |
| C5 | H24 | 1.092126 |
| C5 | C11 | 1.531808 |
| C5 | H25 | 1.090703 |
| C6 | H26 | 1.091120 |
| C6 | H27 | 1.086092 |
| C6 | C8 | 1.526063 |
| C7 | H29 | 1.092034 |
| C7 | C9 | 1.524267 |
| C7 | H28 | 1.086412 |
| C8 | H30 | 1.092717 |
| C8 | C19 | 1.525295 |
| C9 | C20 | 1.514341 |
| C9 | H31 | 1.101297 |
| C10 | H32 | 1.095662 |
| C10 | C12 | 1.532467 |
| C10 | H33 | 1.093270 |
| C11 | H34 | 1.092985 |
| C11 | H35 | 1.091704 |
| C11 | C13 | 1.529598 |
| C12 | H36 | 1.093656 |
| C12 | H37 | 1.092735 |
| C12 | C14 | 1.528676 |
| C13 | H38 | 1.094079 |
| C13 | C15 | 1.529112 |
| C13 | H39 | 1.092751 |
| C14 | H40 | 1.093892 |
| C14 | H41 | 1.092467 |
| C14 | C16 | 1.528003 |
| C15 | H43 | 1.092195 |
| C15 | C17 | 1.530655 |
| C15 | H42 | 1.094215 |
| C16 | H45 | 1.094707 |
| C16 | H44 | 1.092968 |
| C16 | C18 | 1.529822 |
| C17 | H46 | 1.092373 |
| C17 | H47 | 1.093940 |
| C17 | C18 | 1.529428 |
| C18 | H49 | 1.093406 |
| C18 | H48 | 1.093356 |
| C19 | H52 | 1.088758 |
| C19 | H51 | 1.089842 |
| C19 | H50 | 1.092257 |
| C20 | H53 | 1.089489 |
| C20 | H54 | 1.088395 |
| C20 | H55 | 1.089887 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -837.45193344 | Eh |
| Nuclear Repulsion | 1772.51388456 | Eh |
| Electronic Energy | -2609.96581801 | Eh |
| One Electron Energy | -4633.48449713 | Eh |
| Two Electron Energy | 2023.51867912 | Eh |
| Potential Energy | -1670.62836424 | Eh |
| Kinetic Energy | 833.17643080 | Eh |
| Virial Ratio | 2.00513157 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.58258 | 13.42715 | 1.84457 |
| y | -3.99101 | 4.40396 | 0.41295 |
| z | 0.77038 | -0.97118 | -0.20079 |
| μ [Debye] | 4.83162 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -837.45193344 | Eh |
| Dispersion correction | -0.03101721 | Eh |
| Final Single Point Energy | -837.48295066 | Eh |
| Nuclear Repulsion | 1772.51388456 | Eh |
Report data
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