GENERAL INFO
| Title: | spiroxamine_CONF574_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434029 |
| 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 | 1.411649 |
| O1 | C5 | 1.419979 |
| O2 | C12 | 1.406192 |
| O2 | C5 | 1.403619 |
| N3 | C16 | 1.448590 |
| N3 | C17 | 1.457830 |
| N3 | C18 | 1.454465 |
| C4 | H22 | 1.100970 |
| C4 | C6 | 1.532300 |
| C4 | C8 | 1.552267 |
| C4 | C7 | 1.532024 |
| C5 | C10 | 1.520190 |
| C5 | C9 | 1.526172 |
| C6 | H23 | 1.091389 |
| C6 | C9 | 1.526054 |
| C6 | H24 | 1.093391 |
| C7 | H26 | 1.091039 |
| C7 | H25 | 1.093654 |
| C7 | C10 | 1.525501 |
| C8 | C14 | 1.532497 |
| C8 | C13 | 1.530504 |
| C8 | C15 | 1.532752 |
| C9 | H27 | 1.093757 |
| C9 | H28 | 1.094405 |
| C10 | H30 | 1.092978 |
| C10 | H29 | 1.094325 |
| C11 | C12 | 1.523797 |
| C11 | C16 | 1.527079 |
| C11 | H31 | 1.094024 |
| C12 | H32 | 1.090324 |
| C12 | H33 | 1.098320 |
| C13 | H35 | 1.090941 |
| C13 | H36 | 1.090685 |
| C13 | H34 | 1.092022 |
| C14 | H37 | 1.092593 |
| C14 | H38 | 1.090258 |
| C14 | H39 | 1.091840 |
| C15 | H42 | 1.090216 |
| C15 | H40 | 1.091767 |
| C15 | H41 | 1.092584 |
| C16 | H44 | 1.103588 |
| C16 | H43 | 1.093579 |
| C17 | H45 | 1.099954 |
| C17 | H46 | 1.093923 |
| C17 | C19 | 1.528361 |
| C18 | C20 | 1.518740 |
| C18 | H48 | 1.092037 |
| C18 | H47 | 1.102829 |
| C19 | H49 | 1.094003 |
| C19 | H50 | 1.092611 |
| C19 | C21 | 1.519753 |
| C20 | H52 | 1.089456 |
| C20 | H53 | 1.090330 |
| C20 | H51 | 1.090407 |
| C21 | H54 | 1.089527 |
| C21 | H56 | 1.090049 |
| C21 | H55 | 1.091431 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29438609 | Eh |
| Nuclear Repulsion | 1886.18213033 | Eh |
| Electronic Energy | -2798.47651642 | Eh |
| One Electron Energy | -4985.38125407 | Eh |
| Two Electron Energy | 2186.90473765 | Eh |
| Potential Energy | -1820.12674696 | Eh |
| Kinetic Energy | 907.83236087 | Eh |
| Virial Ratio | 2.00491503 | |
| Dispersion correction | -0.029473001 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.80932 | -1.13837 | -0.32905 |
| y | -5.22066 | 4.92851 | -0.29215 |
| z | -0.06669 | -0.05211 | -0.11880 |
| μ [Debye] | 1.15851 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29438609 | Eh |
| Final Single Point Energy | -912.32385909 | |
| Nuclear Repulsion | 1886.18213033 | Eh |
| Dispersion correction | -0.029473001 | Eh |
Report data
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