GENERAL INFO
| Title: | spiroxamine_CONF504_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434043 |
| 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 | 1.420575 |
| O1 | C11 | 1.412325 |
| O2 | C5 | 1.402257 |
| O2 | C12 | 1.406066 |
| N3 | C18 | 1.453131 |
| N3 | C16 | 1.447837 |
| N3 | C17 | 1.451364 |
| C4 | H22 | 1.100962 |
| C4 | C6 | 1.531761 |
| C4 | C7 | 1.532267 |
| C4 | C8 | 1.551325 |
| C5 | C10 | 1.519951 |
| C5 | C9 | 1.526643 |
| C6 | H23 | 1.091297 |
| C6 | H24 | 1.093624 |
| C6 | C9 | 1.526053 |
| C7 | C10 | 1.525499 |
| C7 | H26 | 1.091145 |
| C7 | H25 | 1.093479 |
| C8 | C14 | 1.529731 |
| C8 | C13 | 1.532620 |
| C8 | C15 | 1.533035 |
| C9 | H27 | 1.093784 |
| C9 | H28 | 1.094349 |
| C10 | H29 | 1.094292 |
| C10 | H30 | 1.092897 |
| C11 | H31 | 1.095067 |
| C11 | C12 | 1.524639 |
| C11 | C16 | 1.527353 |
| C12 | H33 | 1.098048 |
| C12 | H32 | 1.090334 |
| C13 | H34 | 1.091807 |
| C13 | H36 | 1.090282 |
| C13 | H35 | 1.092699 |
| C14 | H37 | 1.092011 |
| C14 | H38 | 1.090874 |
| C14 | H39 | 1.090834 |
| C15 | H42 | 1.090050 |
| C15 | H41 | 1.091704 |
| C15 | H40 | 1.092467 |
| C16 | H43 | 1.093574 |
| C16 | H44 | 1.101815 |
| C17 | H45 | 1.102935 |
| C17 | C19 | 1.523582 |
| C17 | H46 | 1.093172 |
| C18 | H47 | 1.091313 |
| C18 | H48 | 1.093495 |
| C18 | C20 | 1.528658 |
| C19 | C21 | 1.522393 |
| C19 | H49 | 1.093144 |
| C19 | H50 | 1.092529 |
| C20 | H52 | 1.090375 |
| C20 | H53 | 1.090692 |
| C20 | H51 | 1.090568 |
| C21 | H54 | 1.091757 |
| C21 | H56 | 1.089861 |
| C21 | H55 | 1.091619 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29485739 | Eh |
| Nuclear Repulsion | 1864.24534708 | Eh |
| Electronic Energy | -2776.54020447 | Eh |
| One Electron Energy | -4941.56360285 | Eh |
| Two Electron Energy | 2165.02339837 | Eh |
| Potential Energy | -1820.12196329 | Eh |
| Kinetic Energy | 907.82710590 | Eh |
| Virial Ratio | 2.00492137 | |
| Dispersion correction | -0.028095451 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.70601 | -1.11278 | -0.40676 |
| y | -8.47679 | 8.42456 | -0.05223 |
| z | -3.69876 | 3.39783 | -0.30093 |
| μ [Debye] | 1.29293 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29485739 | Eh |
| Final Single Point Energy | -912.32295284 | |
| Nuclear Repulsion | 1864.24534708 | Eh |
| Dispersion correction | -0.028095451 | Eh |
Report data
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