GENERAL INFO
| Title: | spiroxamine_CONF479_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434051 |
| 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 | 1.407661 |
| O1 | C5 | 1.415911 |
| O2 | C12 | 1.406202 |
| O2 | C5 | 1.408726 |
| N3 | C18 | 1.450454 |
| N3 | C16 | 1.447611 |
| N3 | C17 | 1.448481 |
| C4 | H22 | 1.100891 |
| C4 | C6 | 1.531809 |
| C4 | C8 | 1.552174 |
| C4 | C7 | 1.532062 |
| C5 | C10 | 1.522616 |
| C5 | C9 | 1.522010 |
| C6 | H23 | 1.091424 |
| C6 | C9 | 1.525131 |
| C6 | H24 | 1.093430 |
| C7 | H25 | 1.093534 |
| C7 | H26 | 1.091145 |
| C7 | C10 | 1.526143 |
| C8 | C14 | 1.532843 |
| C8 | C13 | 1.530491 |
| C8 | C15 | 1.532679 |
| C9 | H27 | 1.093337 |
| C9 | H28 | 1.094406 |
| C10 | H30 | 1.093663 |
| C10 | H29 | 1.094240 |
| C11 | H31 | 1.102128 |
| C11 | C16 | 1.523078 |
| C11 | C12 | 1.519713 |
| C12 | H33 | 1.091597 |
| C12 | H32 | 1.096326 |
| C13 | H36 | 1.090662 |
| C13 | H35 | 1.091158 |
| C13 | H34 | 1.092005 |
| C14 | H37 | 1.092537 |
| C14 | H38 | 1.090228 |
| C14 | H39 | 1.091852 |
| C15 | H40 | 1.092761 |
| C15 | H42 | 1.091852 |
| C15 | H41 | 1.090207 |
| C16 | H44 | 1.097481 |
| C16 | H43 | 1.095106 |
| C17 | H46 | 1.095551 |
| C17 | C19 | 1.531260 |
| C17 | H45 | 1.095261 |
| C18 | H48 | 1.102203 |
| C18 | C20 | 1.518274 |
| C18 | H47 | 1.093445 |
| C19 | C21 | 1.522040 |
| C19 | H49 | 1.093235 |
| C19 | H50 | 1.093984 |
| C20 | H51 | 1.089009 |
| C20 | H53 | 1.090771 |
| C20 | H52 | 1.089098 |
| C21 | H56 | 1.091454 |
| C21 | H54 | 1.091395 |
| C21 | H55 | 1.089717 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29401453 | Eh |
| Nuclear Repulsion | 1915.47762023 | Eh |
| Electronic Energy | -2827.77163477 | Eh |
| One Electron Energy | -5044.21050659 | Eh |
| Two Electron Energy | 2216.43887182 | Eh |
| Potential Energy | -1820.12905605 | Eh |
| Kinetic Energy | 907.83504152 | Eh |
| Virial Ratio | 2.00491166 | |
| Dispersion correction | -0.030241014 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.71887 | -2.35697 | -0.63810 |
| y | -12.36497 | 12.11501 | -0.24996 |
| z | -1.24770 | 1.05451 | -0.19319 |
| μ [Debye] | 1.80981 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29401453 | Eh |
| Final Single Point Energy | -912.32425555 | |
| Nuclear Repulsion | 1915.47762023 | Eh |
| Dispersion correction | -0.030241014 | Eh |
Report data
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