GENERAL INFO
| Title: | spiroxamine_CONF25_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434100 |
| 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 | 1.420007 |
| O1 | C11 | 1.411795 |
| O2 | C5 | 1.403421 |
| O2 | C12 | 1.406357 |
| N3 | C16 | 1.448361 |
| N3 | C18 | 1.452750 |
| N3 | C17 | 1.453691 |
| C4 | H22 | 1.101037 |
| C4 | C6 | 1.531967 |
| C4 | C8 | 1.551293 |
| C4 | C7 | 1.532472 |
| C5 | C10 | 1.520357 |
| C5 | C9 | 1.525756 |
| C6 | H23 | 1.091242 |
| C6 | H24 | 1.093575 |
| C6 | C9 | 1.525621 |
| C7 | C10 | 1.525094 |
| C7 | H26 | 1.091397 |
| C7 | H25 | 1.093630 |
| C8 | C13 | 1.529684 |
| C8 | C15 | 1.532632 |
| C8 | C14 | 1.533132 |
| C9 | H27 | 1.093686 |
| C9 | H28 | 1.094442 |
| C10 | H29 | 1.094286 |
| C10 | H30 | 1.093057 |
| C11 | C12 | 1.522228 |
| C11 | H31 | 1.095024 |
| C11 | C16 | 1.525895 |
| C12 | H32 | 1.090026 |
| C12 | H33 | 1.098017 |
| C13 | H34 | 1.092067 |
| C13 | H36 | 1.090911 |
| C13 | H35 | 1.090953 |
| C14 | H38 | 1.090195 |
| C14 | H39 | 1.091768 |
| C14 | H37 | 1.092767 |
| C15 | H40 | 1.091742 |
| C15 | H42 | 1.090225 |
| C15 | H41 | 1.092640 |
| C16 | H43 | 1.093184 |
| C16 | H44 | 1.101685 |
| C17 | C19 | 1.524216 |
| C17 | H45 | 1.093035 |
| C17 | H46 | 1.102009 |
| C18 | H47 | 1.092284 |
| C18 | H48 | 1.102419 |
| C18 | C20 | 1.519368 |
| C19 | H49 | 1.094030 |
| C19 | H50 | 1.093333 |
| C19 | C21 | 1.520737 |
| C20 | H51 | 1.089832 |
| C20 | H53 | 1.090469 |
| C20 | H52 | 1.090451 |
| C21 | H55 | 1.089886 |
| C21 | H56 | 1.090059 |
| C21 | H54 | 1.091686 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29747494 | Eh |
| Nuclear Repulsion | 1887.29384476 | Eh |
| Electronic Energy | -2799.59131970 | Eh |
| One Electron Energy | -4987.63922096 | Eh |
| Two Electron Energy | 2188.04790127 | Eh |
| Potential Energy | -1820.14229193 | Eh |
| Kinetic Energy | 907.84481700 | Eh |
| Virial Ratio | 2.00490465 | |
| Dispersion correction | -0.029257053 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.39754 | -1.71651 | -0.31897 |
| y | -4.33736 | 4.17214 | -0.16522 |
| z | -1.71704 | 1.50324 | -0.21380 |
| μ [Debye] | 1.06254 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29747494 | Eh |
| Final Single Point Energy | -912.32673199 | |
| Nuclear Repulsion | 1887.29384476 | Eh |
| Dispersion correction | -0.029257053 | Eh |
Report data
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