GENERAL INFO
| Title: | spiroxamine_CONF217_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434109 |
| 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 | 1.407766 |
| O1 | C5 | 1.404792 |
| O2 | C12 | 1.405913 |
| O2 | C5 | 1.410827 |
| N3 | C17 | 1.448519 |
| N3 | C16 | 1.441909 |
| N3 | C18 | 1.453235 |
| C4 | H22 | 1.100993 |
| C4 | C6 | 1.532195 |
| C4 | C7 | 1.532139 |
| C4 | C8 | 1.552166 |
| C5 | C10 | 1.516713 |
| C5 | C9 | 1.526811 |
| C6 | H23 | 1.091239 |
| C6 | C9 | 1.525364 |
| C6 | H24 | 1.093541 |
| C7 | H26 | 1.091012 |
| C7 | C10 | 1.526488 |
| C7 | H25 | 1.093762 |
| C8 | C14 | 1.532699 |
| C8 | C13 | 1.531051 |
| C8 | C15 | 1.532243 |
| C9 | H27 | 1.094426 |
| C9 | H28 | 1.094156 |
| C10 | H30 | 1.092667 |
| C10 | H29 | 1.093847 |
| C11 | H31 | 1.100645 |
| C11 | C12 | 1.534855 |
| C11 | C16 | 1.524718 |
| C12 | H33 | 1.094177 |
| C12 | H32 | 1.097335 |
| C13 | H34 | 1.091943 |
| C13 | H35 | 1.091007 |
| C13 | H36 | 1.090785 |
| C14 | H37 | 1.092511 |
| C14 | H38 | 1.090129 |
| C14 | H39 | 1.091736 |
| C15 | H42 | 1.090277 |
| C15 | H40 | 1.091894 |
| C15 | H41 | 1.092707 |
| C16 | H44 | 1.093626 |
| C16 | H43 | 1.095921 |
| C17 | H45 | 1.094813 |
| C17 | C19 | 1.524777 |
| C17 | H46 | 1.104026 |
| C18 | C20 | 1.518946 |
| C18 | H47 | 1.092178 |
| C18 | H48 | 1.100420 |
| C19 | H49 | 1.092256 |
| C19 | H50 | 1.092471 |
| C19 | C21 | 1.521603 |
| C20 | H51 | 1.090232 |
| C20 | H53 | 1.090673 |
| C20 | H52 | 1.088919 |
| C21 | H54 | 1.091547 |
| C21 | H55 | 1.089767 |
| C21 | H56 | 1.091265 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29502048 | Eh |
| Nuclear Repulsion | 1920.88233633 | Eh |
| Electronic Energy | -2833.17735681 | Eh |
| One Electron Energy | -5054.70618374 | Eh |
| Two Electron Energy | 2221.52882693 | Eh |
| Potential Energy | -1820.13062230 | Eh |
| Kinetic Energy | 907.83560181 | Eh |
| Virial Ratio | 2.00491214 | |
| Dispersion correction | -0.029470590 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.59257 | -3.67675 | -0.08418 |
| y | -16.21052 | 16.08027 | -0.13024 |
| z | -3.24158 | 2.87576 | -0.36582 |
| μ [Debye] | 1.00994 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29502048 | Eh |
| Final Single Point Energy | -912.32449107 | |
| Nuclear Repulsion | 1920.88233633 | Eh |
| Dispersion correction | -0.029470590 | Eh |
Report data
This HTML file
