GENERAL INFO
| Title: | spiroxamine_CONF198_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434115 |
| 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 | 1.417602 |
| O1 | C11 | 1.414425 |
| O2 | C5 | 1.404507 |
| O2 | C12 | 1.401899 |
| N3 | C17 | 1.448417 |
| N3 | C18 | 1.452806 |
| N3 | C16 | 1.444402 |
| C4 | C7 | 1.532024 |
| C4 | H22 | 1.100986 |
| C4 | C6 | 1.532813 |
| C4 | C8 | 1.552219 |
| C5 | C10 | 1.527555 |
| C5 | C9 | 1.518000 |
| C6 | H23 | 1.091137 |
| C6 | C9 | 1.526231 |
| C6 | H24 | 1.093361 |
| C7 | C10 | 1.525365 |
| C7 | H25 | 1.093244 |
| C7 | H26 | 1.091122 |
| C8 | C14 | 1.532843 |
| C8 | C13 | 1.530837 |
| C8 | C15 | 1.533056 |
| C9 | H28 | 1.094411 |
| C9 | H27 | 1.092462 |
| C10 | H29 | 1.094421 |
| C10 | H30 | 1.094237 |
| C11 | H31 | 1.098460 |
| C11 | C16 | 1.527276 |
| C11 | C12 | 1.526830 |
| C12 | H32 | 1.100713 |
| C12 | H33 | 1.090793 |
| C13 | H35 | 1.091130 |
| C13 | H36 | 1.090718 |
| C13 | H34 | 1.091954 |
| C14 | H39 | 1.090090 |
| C14 | H37 | 1.091844 |
| C14 | H38 | 1.092483 |
| C15 | H40 | 1.092527 |
| C15 | H42 | 1.091788 |
| C15 | H41 | 1.090187 |
| C16 | H44 | 1.093868 |
| C16 | H43 | 1.094974 |
| C17 | H46 | 1.093968 |
| C17 | H45 | 1.103468 |
| C17 | C19 | 1.525360 |
| C18 | H47 | 1.093327 |
| C18 | H48 | 1.100046 |
| C18 | C20 | 1.518212 |
| C19 | H50 | 1.093820 |
| C19 | H49 | 1.093136 |
| C19 | C21 | 1.521346 |
| C20 | H53 | 1.090419 |
| C20 | H52 | 1.088891 |
| C20 | H51 | 1.090387 |
| C21 | H55 | 1.091215 |
| C21 | H56 | 1.090166 |
| C21 | H54 | 1.089009 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29445937 | Eh |
| Nuclear Repulsion | 1929.83491863 | Eh |
| Electronic Energy | -2842.12937800 | Eh |
| One Electron Energy | -5072.64424687 | Eh |
| Two Electron Energy | 2230.51486887 | Eh |
| Potential Energy | -1820.12229274 | Eh |
| Kinetic Energy | 907.82783337 | Eh |
| Virial Ratio | 2.00492012 | |
| Dispersion correction | -0.030602143 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.29371 | -3.45387 | -0.16016 |
| y | -13.58291 | 13.57274 | -0.01017 |
| z | -0.90976 | 0.93124 | 0.02147 |
| μ [Debye] | 0.41155 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29445937 | Eh |
| Final Single Point Energy | -912.32506151 | |
| Nuclear Repulsion | 1929.83491863 | Eh |
| Dispersion correction | -0.030602143 | Eh |
Report data
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