GENERAL INFO
| Title: | spiroxamine_CONF48_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434050 |
| 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 | 1.412427 |
| O1 | C5 | 1.420274 |
| O2 | C12 | 1.408028 |
| O2 | C5 | 1.404729 |
| N3 | C18 | 1.450190 |
| N3 | C16 | 1.447960 |
| N3 | C17 | 1.450569 |
| C4 | H22 | 1.101099 |
| C4 | C6 | 1.532177 |
| C4 | C7 | 1.532402 |
| C4 | C8 | 1.552861 |
| C5 | C9 | 1.525922 |
| C5 | C10 | 1.519853 |
| C6 | H23 | 1.091399 |
| C6 | H24 | 1.093289 |
| C6 | C9 | 1.525400 |
| C7 | C10 | 1.525821 |
| C7 | H26 | 1.091281 |
| C7 | H25 | 1.093506 |
| C8 | C15 | 1.530509 |
| C8 | C14 | 1.532544 |
| C8 | C13 | 1.532615 |
| C9 | H27 | 1.093751 |
| C9 | H28 | 1.094464 |
| C10 | H30 | 1.093134 |
| C10 | H29 | 1.094384 |
| C11 | H31 | 1.094780 |
| C11 | C12 | 1.520413 |
| C11 | C16 | 1.527909 |
| C12 | H33 | 1.098009 |
| C12 | H32 | 1.089609 |
| C13 | H36 | 1.090125 |
| C13 | H35 | 1.091825 |
| C13 | H34 | 1.092454 |
| C14 | H39 | 1.091793 |
| C14 | H37 | 1.090384 |
| C14 | H38 | 1.092761 |
| C15 | H40 | 1.091882 |
| C15 | H42 | 1.090787 |
| C15 | H41 | 1.090936 |
| C16 | H43 | 1.092706 |
| C16 | H44 | 1.099748 |
| C17 | C19 | 1.523853 |
| C17 | H46 | 1.102666 |
| C17 | H45 | 1.094452 |
| C18 | H47 | 1.093996 |
| C18 | H48 | 1.093251 |
| C18 | C20 | 1.528060 |
| C19 | H49 | 1.092827 |
| C19 | H50 | 1.093811 |
| C19 | C21 | 1.521579 |
| C20 | H51 | 1.090583 |
| C20 | H53 | 1.090597 |
| C20 | H52 | 1.090666 |
| C21 | H56 | 1.091301 |
| C21 | H55 | 1.089651 |
| C21 | H54 | 1.091389 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29651915 | Eh |
| Nuclear Repulsion | 1881.49474277 | Eh |
| Electronic Energy | -2793.79126192 | Eh |
| One Electron Energy | -4976.12338516 | Eh |
| Two Electron Energy | 2182.33212325 | Eh |
| Potential Energy | -1820.12622913 | Eh |
| Kinetic Energy | 907.82970999 | Eh |
| Virial Ratio | 2.00492032 | |
| Dispersion correction | -0.028583297 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.16446 | -2.55736 | -0.39290 |
| y | -8.81148 | 8.72004 | -0.09144 |
| z | -2.11486 | 1.89042 | -0.22444 |
| μ [Debye] | 1.17338 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29651915 | Eh |
| Final Single Point Energy | -912.32510244 | |
| Nuclear Repulsion | 1881.49474277 | Eh |
| Dispersion correction | -0.028583297 | Eh |
Report data
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