GENERAL INFO
| Title: | spiroxamine_CONF280_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434089 |
| 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 | C5 | 1.414143 |
| O1 | C11 | 1.413042 |
| O2 | C5 | 1.402444 |
| O2 | C12 | 1.401725 |
| N3 | C18 | 1.455322 |
| N3 | C17 | 1.450649 |
| N3 | C16 | 1.445913 |
| C4 | C7 | 1.531171 |
| C4 | H22 | 1.101126 |
| C4 | C6 | 1.532036 |
| C4 | C8 | 1.552023 |
| C5 | C9 | 1.516916 |
| C5 | C10 | 1.528763 |
| C6 | C9 | 1.526318 |
| C6 | H23 | 1.091054 |
| C6 | H24 | 1.093324 |
| C7 | C10 | 1.525071 |
| C7 | H25 | 1.093725 |
| C7 | H26 | 1.091078 |
| C8 | C14 | 1.532792 |
| C8 | C13 | 1.530718 |
| C8 | C15 | 1.532334 |
| C9 | H28 | 1.094287 |
| C9 | H27 | 1.092176 |
| C10 | H29 | 1.094512 |
| C10 | H30 | 1.094215 |
| C11 | H31 | 1.095859 |
| C11 | C16 | 1.521574 |
| C11 | C12 | 1.534927 |
| C12 | H32 | 1.100196 |
| C12 | H33 | 1.090779 |
| C13 | H35 | 1.091035 |
| C13 | H36 | 1.090790 |
| C13 | H34 | 1.091991 |
| C14 | H37 | 1.091668 |
| C14 | H38 | 1.092542 |
| C14 | H39 | 1.090044 |
| C15 | H42 | 1.092562 |
| C15 | H41 | 1.091825 |
| C15 | H40 | 1.090159 |
| C16 | H44 | 1.104364 |
| C16 | H43 | 1.094422 |
| C17 | H45 | 1.092646 |
| C17 | H46 | 1.104522 |
| C17 | C19 | 1.522575 |
| C18 | C20 | 1.520056 |
| C18 | H47 | 1.088104 |
| C18 | H48 | 1.102913 |
| C19 | H50 | 1.093957 |
| C19 | H49 | 1.092186 |
| C19 | C21 | 1.521736 |
| C20 | H53 | 1.090503 |
| C20 | H52 | 1.089274 |
| C20 | H51 | 1.090737 |
| C21 | H54 | 1.089498 |
| C21 | H55 | 1.091399 |
| C21 | H56 | 1.091437 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29544076 | Eh |
| Nuclear Repulsion | 1905.08439791 | Eh |
| Electronic Energy | -2817.37983868 | Eh |
| One Electron Energy | -5023.11839886 | Eh |
| Two Electron Energy | 2205.73856018 | Eh |
| Potential Energy | -1820.13682631 | Eh |
| Kinetic Energy | 907.84138555 | Eh |
| Virial Ratio | 2.00490620 | |
| Dispersion correction | -0.029033298 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.99948 | -1.18034 | -0.18086 |
| y | -15.88677 | 15.63185 | -0.25491 |
| z | -2.16255 | 2.56513 | 0.40258 |
| μ [Debye] | 1.29547 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29544076 | Eh |
| Final Single Point Energy | -912.32447406 | |
| Nuclear Repulsion | 1905.08439791 | Eh |
| Dispersion correction | -0.029033298 | Eh |
Report data
This HTML file
