GENERAL INFO
| Title: | spiroxamine_CONF599_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434024 |
| 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 | 1.414209 |
| O1 | C5 | 1.420144 |
| O2 | C12 | 1.407733 |
| O2 | C5 | 1.405449 |
| N3 | C16 | 1.454162 |
| N3 | C18 | 1.452517 |
| N3 | C17 | 1.454482 |
| C4 | H22 | 1.101147 |
| C4 | C6 | 1.532176 |
| C4 | C7 | 1.532044 |
| C4 | C8 | 1.552411 |
| C5 | C9 | 1.526070 |
| C5 | C10 | 1.520655 |
| C6 | H23 | 1.091483 |
| C6 | H24 | 1.093415 |
| C6 | C9 | 1.525658 |
| C7 | C10 | 1.525922 |
| C7 | H26 | 1.091173 |
| C7 | H25 | 1.093817 |
| C8 | C13 | 1.530492 |
| C8 | C15 | 1.532368 |
| C8 | C14 | 1.532778 |
| C9 | H27 | 1.093682 |
| C9 | H28 | 1.094383 |
| C10 | H30 | 1.093097 |
| C10 | H29 | 1.094395 |
| C11 | H31 | 1.092754 |
| C11 | C12 | 1.519483 |
| C11 | C16 | 1.530699 |
| C12 | H33 | 1.098222 |
| C12 | H32 | 1.088647 |
| C13 | H34 | 1.091935 |
| C13 | H36 | 1.090695 |
| C13 | H35 | 1.091005 |
| C14 | H38 | 1.090177 |
| C14 | H39 | 1.091914 |
| C14 | H37 | 1.092531 |
| C15 | H40 | 1.091819 |
| C15 | H42 | 1.090231 |
| C15 | H41 | 1.092718 |
| C16 | H43 | 1.092997 |
| C16 | H44 | 1.099726 |
| C17 | H46 | 1.104318 |
| C17 | H45 | 1.093618 |
| C17 | C19 | 1.522585 |
| C18 | H47 | 1.104147 |
| C18 | H48 | 1.092706 |
| C18 | C20 | 1.518309 |
| C19 | H50 | 1.093281 |
| C19 | H49 | 1.093048 |
| C19 | C21 | 1.521935 |
| C20 | H53 | 1.090308 |
| C20 | H51 | 1.090269 |
| C20 | H52 | 1.090163 |
| C21 | H56 | 1.089645 |
| C21 | H55 | 1.091413 |
| C21 | H54 | 1.091285 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29615770 | Eh |
| Nuclear Repulsion | 1893.58962990 | Eh |
| Electronic Energy | -2805.88578760 | Eh |
| One Electron Energy | -5000.26579103 | Eh |
| Two Electron Energy | 2194.38000343 | Eh |
| Potential Energy | -1820.12316005 | Eh |
| Kinetic Energy | 907.82700235 | Eh |
| Virial Ratio | 2.00492292 | |
| Dispersion correction | -0.028862162 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.67881 | -4.04032 | -0.36151 |
| y | -6.84956 | 6.73593 | -0.11363 |
| z | -1.18690 | 1.02721 | -0.15968 |
| μ [Debye] | 1.04522 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.2961577 | Eh |
| Final Single Point Energy | -912.32501986 | |
| Nuclear Repulsion | 1893.5896299 | Eh |
| Dispersion correction | -0.028862162 | Eh |
Report data
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