GENERAL INFO
| Title: | spiroxamine_CONF800_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/253657 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H35NO2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C5 | 1.416294 |
| O1 | C11 | 1.412807 |
| O2 | C12 | 1.405796 |
| O2 | C5 | 1.401480 |
| N3 | C16 | 1.455905 |
| N3 | C18 | 1.453881 |
| N3 | C17 | 1.453661 |
| C4 | C8 | 1.552045 |
| C4 | C7 | 1.532476 |
| C4 | C6 | 1.532364 |
| C4 | H22 | 1.101095 |
| C5 | C10 | 1.527834 |
| C5 | C9 | 1.518604 |
| C6 | C9 | 1.525810 |
| C6 | H24 | 1.093254 |
| C6 | H23 | 1.091296 |
| C7 | C10 | 1.525614 |
| C7 | H25 | 1.093803 |
| C7 | H26 | 1.091033 |
| C8 | C15 | 1.532716 |
| C8 | C14 | 1.532378 |
| C8 | C13 | 1.529907 |
| C9 | H28 | 1.094217 |
| C9 | H27 | 1.092419 |
| C10 | H30 | 1.094577 |
| C10 | H29 | 1.094539 |
| C11 | C12 | 1.529572 |
| C11 | C16 | 1.523277 |
| C11 | H31 | 1.095139 |
| C12 | H32 | 1.097407 |
| C12 | H33 | 1.089483 |
| C13 | H35 | 1.092026 |
| C13 | H36 | 1.091065 |
| C13 | H34 | 1.090717 |
| C14 | H37 | 1.092427 |
| C14 | H39 | 1.091851 |
| C14 | H38 | 1.090212 |
| C15 | H41 | 1.092742 |
| C15 | H40 | 1.091777 |
| C15 | H42 | 1.090244 |
| C16 | H44 | 1.099554 |
| C16 | H43 | 1.093953 |
| C17 | C19 | 1.521555 |
| C17 | H46 | 1.104655 |
| C17 | H45 | 1.093690 |
| C18 | C20 | 1.518557 |
| C18 | H47 | 1.104356 |
| C18 | H48 | 1.092759 |
| C19 | C21 | 1.522320 |
| C19 | H50 | 1.093535 |
| C19 | H49 | 1.092676 |
| C20 | H51 | 1.090250 |
| C20 | H52 | 1.090132 |
| C20 | H53 | 1.090055 |
| C21 | H54 | 1.091294 |
| C21 | H55 | 1.091255 |
| C21 | H56 | 1.089620 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29478043 | Eh |
| Nuclear Repulsion | 1888.35915116 | Eh |
| Electronic Energy | -2800.65393160 | Eh |
| One Electron Energy | -4989.68194126 | Eh |
| Two Electron Energy | 2189.02800966 | Eh |
| Potential Energy | -1820.12981928 | Eh |
| Kinetic Energy | 907.83503885 | Eh |
| Virial Ratio | 2.00491250 | |
| Dispersion correction | -0.028599197 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.95116 | -3.40792 | -0.45676 |
| y | -11.31252 | 10.82944 | -0.48308 |
| z | 0.57417 | -0.50680 | 0.06737 |
| μ [Debye] | 1.69851 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29478043 | Eh |
| Nuclear Repulsion | 1888.35915116 | Eh |
| Dispersion correction | -0.028599197 | Eh |
Report data
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