GENERAL INFO
| Title: | spiroxamine_CONF395_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434065 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H35NO2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.409667 |
| O1 | C5 | 1.418313 |
| O2 | C12 | 1.404034 |
| O2 | C5 | 1.403635 |
| N3 | C17 | 1.448884 |
| N3 | C16 | 1.447527 |
| N3 | C18 | 1.451819 |
| C4 | H22 | 1.101050 |
| C4 | C6 | 1.532004 |
| C4 | C7 | 1.532009 |
| C4 | C8 | 1.552276 |
| C5 | C10 | 1.526255 |
| C5 | C9 | 1.519813 |
| C6 | H23 | 1.091239 |
| C6 | C9 | 1.525085 |
| C6 | H24 | 1.093660 |
| C7 | H25 | 1.093650 |
| C7 | H26 | 1.091248 |
| C7 | C10 | 1.526274 |
| C8 | C14 | 1.532711 |
| C8 | C13 | 1.530206 |
| C8 | C15 | 1.532552 |
| C9 | H27 | 1.092688 |
| C9 | H28 | 1.094458 |
| C10 | H30 | 1.093498 |
| C10 | H29 | 1.094631 |
| C11 | H31 | 1.100366 |
| C11 | C16 | 1.523849 |
| C11 | C12 | 1.525439 |
| C12 | H32 | 1.096684 |
| C12 | H33 | 1.091333 |
| C13 | H35 | 1.090847 |
| C13 | H34 | 1.090952 |
| C13 | H36 | 1.092034 |
| C14 | H39 | 1.092603 |
| C14 | H37 | 1.090185 |
| C14 | H38 | 1.091862 |
| C15 | H42 | 1.092547 |
| C15 | H41 | 1.091827 |
| C15 | H40 | 1.090149 |
| C16 | H44 | 1.095243 |
| C16 | H43 | 1.096982 |
| C17 | H45 | 1.094564 |
| C17 | C19 | 1.521613 |
| C17 | H46 | 1.103905 |
| C18 | H48 | 1.093049 |
| C18 | C20 | 1.527174 |
| C18 | H47 | 1.089891 |
| C19 | H49 | 1.093328 |
| C19 | H50 | 1.093227 |
| C19 | C21 | 1.522330 |
| C20 | H53 | 1.090543 |
| C20 | H52 | 1.091454 |
| C20 | H51 | 1.091041 |
| C21 | H55 | 1.091099 |
| C21 | H54 | 1.091342 |
| C21 | H56 | 1.089549 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29488343 | Eh |
| Nuclear Repulsion | 1932.16709427 | Eh |
| Electronic Energy | -2844.46197770 | Eh |
| One Electron Energy | -5077.57941047 | Eh |
| Two Electron Energy | 2233.11743277 | Eh |
| Potential Energy | -1820.12682166 | Eh |
| Kinetic Energy | 907.83193822 | Eh |
| Virial Ratio | 2.00491605 | |
| Dispersion correction | -0.030442444 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.34572 | -1.92688 | -0.58116 |
| y | -16.32542 | 15.99594 | -0.32948 |
| z | -0.54992 | 0.43310 | -0.11682 |
| μ [Debye] | 1.72384 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29488343 | Eh |
| Final Single Point Energy | -912.32532588 | |
| Nuclear Repulsion | 1932.16709427 | Eh |
| Dispersion correction | -0.030442444 | Eh |
Report data
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