GENERAL INFO
| Title: | spiroxamine_CONF266_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434096 |
| 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 | 1.412415 |
| O1 | C5 | 1.417624 |
| O2 | C12 | 1.403361 |
| O2 | C5 | 1.404406 |
| N3 | C18 | 1.452940 |
| N3 | C17 | 1.448054 |
| N3 | C16 | 1.443609 |
| C4 | C7 | 1.532294 |
| C4 | H22 | 1.101040 |
| C4 | C6 | 1.532365 |
| C4 | C8 | 1.551420 |
| C5 | C10 | 1.520572 |
| C5 | C9 | 1.525682 |
| C6 | H23 | 1.090995 |
| C6 | C9 | 1.525994 |
| C6 | H24 | 1.093497 |
| C7 | C10 | 1.524900 |
| C7 | H25 | 1.093885 |
| C7 | H26 | 1.091170 |
| C8 | C13 | 1.529816 |
| C8 | C14 | 1.533109 |
| C8 | C15 | 1.532936 |
| C9 | H28 | 1.094535 |
| C9 | H27 | 1.093883 |
| C10 | H30 | 1.093244 |
| C10 | H29 | 1.094432 |
| C11 | C12 | 1.527886 |
| C11 | H31 | 1.095691 |
| C11 | C16 | 1.529871 |
| C12 | H32 | 1.092371 |
| C12 | H33 | 1.097856 |
| C13 | H35 | 1.090898 |
| C13 | H34 | 1.091862 |
| C13 | H36 | 1.090743 |
| C14 | H38 | 1.089869 |
| C14 | H39 | 1.091679 |
| C14 | H37 | 1.092391 |
| C15 | H41 | 1.092614 |
| C15 | H40 | 1.091810 |
| C15 | H42 | 1.090285 |
| C16 | H43 | 1.095518 |
| C16 | H44 | 1.094741 |
| C17 | H46 | 1.092775 |
| C17 | H45 | 1.104495 |
| C17 | C19 | 1.523395 |
| C18 | H48 | 1.091736 |
| C18 | C20 | 1.522255 |
| C18 | H47 | 1.099328 |
| C19 | H49 | 1.093479 |
| C19 | H50 | 1.092687 |
| C19 | C21 | 1.522100 |
| C20 | H51 | 1.089774 |
| C20 | H52 | 1.090644 |
| C20 | H53 | 1.090923 |
| C21 | H55 | 1.089491 |
| C21 | H54 | 1.091016 |
| C21 | H56 | 1.090924 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29396387 | Eh |
| Nuclear Repulsion | 1918.15544172 | Eh |
| Electronic Energy | -2830.44940559 | Eh |
| One Electron Energy | -5049.32069204 | Eh |
| Two Electron Energy | 2218.87128645 | Eh |
| Potential Energy | -1820.12460458 | Eh |
| Kinetic Energy | 907.83064071 | Eh |
| Virial Ratio | 2.00491647 | |
| Dispersion correction | -0.029678761 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.90239 | -3.00623 | -0.10385 |
| y | -14.07886 | 14.17732 | 0.09846 |
| z | -3.57782 | 3.23259 | -0.34523 |
| μ [Debye] | 0.94991 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29396387 | Eh |
| Final Single Point Energy | -912.32364263 | |
| Nuclear Repulsion | 1918.15544172 | Eh |
| Dispersion correction | -0.029678761 | Eh |
Report data
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