GENERAL INFO
| Title: | spiroxamine_CONF76_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434011 |
| 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 | 1.411060 |
| O1 | C5 | 1.410245 |
| O2 | C12 | 1.402717 |
| O2 | C5 | 1.402609 |
| N3 | C18 | 1.451514 |
| N3 | C16 | 1.445830 |
| N3 | C17 | 1.453635 |
| C4 | H22 | 1.100734 |
| C4 | C7 | 1.532178 |
| C4 | C6 | 1.532941 |
| C4 | C8 | 1.552699 |
| C5 | C10 | 1.529625 |
| C5 | C9 | 1.516731 |
| C6 | H23 | 1.090978 |
| C6 | C9 | 1.526907 |
| C6 | H24 | 1.093329 |
| C7 | H26 | 1.091265 |
| C7 | C10 | 1.524538 |
| C7 | H25 | 1.093230 |
| C8 | C15 | 1.532686 |
| C8 | C13 | 1.531523 |
| C8 | C14 | 1.532477 |
| C9 | H27 | 1.092162 |
| C9 | H28 | 1.093901 |
| C10 | H30 | 1.093719 |
| C10 | H29 | 1.094270 |
| C11 | C12 | 1.541182 |
| C11 | H31 | 1.095007 |
| C11 | C16 | 1.524450 |
| C12 | H32 | 1.099559 |
| C12 | H33 | 1.091049 |
| C13 | H36 | 1.091183 |
| C13 | H34 | 1.091986 |
| C13 | H35 | 1.090765 |
| C14 | H37 | 1.092719 |
| C14 | H38 | 1.090273 |
| C14 | H39 | 1.091861 |
| C15 | H42 | 1.092524 |
| C15 | H41 | 1.091834 |
| C15 | H40 | 1.090207 |
| C16 | H44 | 1.104101 |
| C16 | H43 | 1.095443 |
| C17 | H46 | 1.105554 |
| C17 | C19 | 1.522116 |
| C17 | H45 | 1.089041 |
| C18 | H47 | 1.093517 |
| C18 | H48 | 1.091923 |
| C18 | C20 | 1.528014 |
| C19 | H49 | 1.093035 |
| C19 | H50 | 1.093435 |
| C19 | C21 | 1.522618 |
| C20 | H53 | 1.090514 |
| C20 | H51 | 1.090934 |
| C20 | H52 | 1.091229 |
| C21 | H55 | 1.089633 |
| C21 | H54 | 1.091194 |
| C21 | H56 | 1.091710 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29391694 | Eh |
| Nuclear Repulsion | 1950.16309290 | Eh |
| Electronic Energy | -2862.45700984 | Eh |
| One Electron Energy | -5113.31864877 | Eh |
| Two Electron Energy | 2250.86163893 | Eh |
| Potential Energy | -1820.12805223 | Eh |
| Kinetic Energy | 907.83413529 | Eh |
| Virial Ratio | 2.00491255 | |
| Dispersion correction | -0.031068248 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.29126 | -3.63066 | -0.33941 |
| y | -20.09064 | 19.89173 | -0.19891 |
| z | 3.70154 | -3.27377 | 0.42777 |
| μ [Debye] | 1.47719 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29391694 | Eh |
| Final Single Point Energy | -912.32498518 | |
| Nuclear Repulsion | 1950.1630929 | Eh |
| Dispersion correction | -0.031068248 | Eh |
Report data
This HTML file
