GENERAL INFO
| Title: | spiroxamine_CONF223_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434107 |
| 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 | 1.409862 |
| O1 | C5 | 1.420395 |
| O2 | C12 | 1.405375 |
| O2 | C5 | 1.402996 |
| N3 | C17 | 1.452871 |
| N3 | C18 | 1.456649 |
| N3 | C16 | 1.451485 |
| C4 | H22 | 1.101013 |
| C4 | C6 | 1.532573 |
| C4 | C7 | 1.531895 |
| C4 | C8 | 1.552163 |
| C5 | C10 | 1.525721 |
| C5 | C9 | 1.519056 |
| C6 | H23 | 1.091262 |
| C6 | C9 | 1.525695 |
| C6 | H24 | 1.093614 |
| C7 | H25 | 1.093642 |
| C7 | H26 | 1.091447 |
| C7 | C10 | 1.525327 |
| C8 | C13 | 1.532966 |
| C8 | C15 | 1.530699 |
| C8 | C14 | 1.532218 |
| C9 | H27 | 1.092603 |
| C9 | H28 | 1.094392 |
| C10 | H30 | 1.093573 |
| C10 | H29 | 1.094704 |
| C11 | C12 | 1.523866 |
| C11 | H31 | 1.100565 |
| C11 | C16 | 1.521591 |
| C12 | H33 | 1.091146 |
| C12 | H32 | 1.096401 |
| C13 | H35 | 1.092520 |
| C13 | H34 | 1.090190 |
| C13 | H36 | 1.091792 |
| C14 | H39 | 1.092524 |
| C14 | H37 | 1.091862 |
| C14 | H38 | 1.090167 |
| C15 | H42 | 1.091031 |
| C15 | H41 | 1.091063 |
| C15 | H40 | 1.092026 |
| C16 | H44 | 1.094487 |
| C16 | H43 | 1.100057 |
| C17 | C19 | 1.522043 |
| C17 | H45 | 1.104419 |
| C17 | H46 | 1.091748 |
| C18 | C20 | 1.519532 |
| C18 | H47 | 1.103867 |
| C18 | H48 | 1.088690 |
| C19 | H50 | 1.092815 |
| C19 | H49 | 1.094251 |
| C19 | C21 | 1.521685 |
| C20 | H52 | 1.089396 |
| C20 | H53 | 1.090128 |
| C20 | H51 | 1.090421 |
| C21 | H56 | 1.091482 |
| C21 | H55 | 1.091438 |
| C21 | H54 | 1.089816 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29639499 | Eh |
| Nuclear Repulsion | 1940.99272262 | Eh |
| Electronic Energy | -2853.28911760 | Eh |
| One Electron Energy | -5095.10963112 | Eh |
| Two Electron Energy | 2241.82051351 | Eh |
| Potential Energy | -1820.12778759 | Eh |
| Kinetic Energy | 907.83139260 | Eh |
| Virial Ratio | 2.00491832 | |
| Dispersion correction | -0.031052117 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.27171 | -2.78540 | -0.51369 |
| y | -14.59955 | 14.30476 | -0.29479 |
| z | 0.83961 | -0.96946 | -0.12985 |
| μ [Debye] | 1.54118 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29639499 | Eh |
| Final Single Point Energy | -912.3274471 | |
| Nuclear Repulsion | 1940.99272262 | Eh |
| Dispersion correction | -0.031052117 | Eh |
Report data
This HTML file
