GENERAL INFO
| Title: | spiroxamine_CONF470_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434052 |
| 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 | 1.407363 |
| O1 | C5 | 1.415381 |
| O2 | C12 | 1.405686 |
| O2 | C5 | 1.409052 |
| N3 | C17 | 1.448695 |
| N3 | C18 | 1.450632 |
| N3 | C16 | 1.447477 |
| C4 | H22 | 1.100907 |
| C4 | C6 | 1.531869 |
| C4 | C7 | 1.532055 |
| C4 | C8 | 1.552437 |
| C5 | C10 | 1.522863 |
| C5 | C9 | 1.521549 |
| C6 | H23 | 1.091213 |
| C6 | C9 | 1.524854 |
| C6 | H24 | 1.093476 |
| C7 | H25 | 1.093342 |
| C7 | H26 | 1.091222 |
| C7 | C10 | 1.526332 |
| C8 | C15 | 1.532890 |
| C8 | C14 | 1.530026 |
| C8 | C13 | 1.532629 |
| C9 | H27 | 1.093336 |
| C9 | H28 | 1.094396 |
| C10 | H30 | 1.093597 |
| C10 | H29 | 1.094213 |
| C11 | H31 | 1.102069 |
| C11 | C16 | 1.522608 |
| C11 | C12 | 1.520113 |
| C12 | H32 | 1.096220 |
| C12 | H33 | 1.091574 |
| C13 | H34 | 1.092688 |
| C13 | H36 | 1.091909 |
| C13 | H35 | 1.090126 |
| C14 | H37 | 1.090691 |
| C14 | H38 | 1.091057 |
| C14 | H39 | 1.091983 |
| C15 | H40 | 1.092495 |
| C15 | H42 | 1.090158 |
| C15 | H41 | 1.091825 |
| C16 | H43 | 1.094965 |
| C16 | H44 | 1.097624 |
| C17 | H45 | 1.095382 |
| C17 | C19 | 1.530630 |
| C17 | H46 | 1.095436 |
| C18 | C20 | 1.518103 |
| C18 | H48 | 1.102088 |
| C18 | H47 | 1.093431 |
| C19 | C21 | 1.521901 |
| C19 | H49 | 1.093148 |
| C19 | H50 | 1.094084 |
| C20 | H51 | 1.088978 |
| C20 | H53 | 1.090777 |
| C20 | H52 | 1.089053 |
| C21 | H56 | 1.091422 |
| C21 | H54 | 1.091364 |
| C21 | H55 | 1.089658 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29409697 | Eh |
| Nuclear Repulsion | 1916.61367699 | Eh |
| Electronic Energy | -2828.90777396 | Eh |
| One Electron Energy | -5046.48503541 | Eh |
| Two Electron Energy | 2217.57726145 | Eh |
| Potential Energy | -1820.13461613 | Eh |
| Kinetic Energy | 907.84051915 | Eh |
| Virial Ratio | 2.00490568 | |
| Dispersion correction | -0.030259700 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.71710 | -2.35134 | -0.63424 |
| y | -12.34557 | 12.11047 | -0.23510 |
| z | -1.85350 | 1.62246 | -0.23104 |
| μ [Debye] | 1.81682 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29409697 | Eh |
| Final Single Point Energy | -912.32435667 | |
| Nuclear Repulsion | 1916.61367699 | Eh |
| Dispersion correction | -0.030259700 | Eh |
Report data
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