GENERAL INFO
| Title: | spiroxamine_CONF618_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434021 |
| 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 | 1.404952 |
| O1 | C5 | 1.413983 |
| O2 | C12 | 1.405260 |
| O2 | C5 | 1.412929 |
| N3 | C16 | 1.441286 |
| N3 | C17 | 1.448501 |
| N3 | C18 | 1.449587 |
| C4 | C7 | 1.531980 |
| C4 | H22 | 1.101059 |
| C4 | C6 | 1.532473 |
| C4 | C8 | 1.552350 |
| C5 | C10 | 1.523058 |
| C5 | C9 | 1.522802 |
| C6 | H23 | 1.091214 |
| C6 | C9 | 1.525974 |
| C6 | H24 | 1.093432 |
| C7 | C10 | 1.524997 |
| C7 | H26 | 1.091509 |
| C7 | H25 | 1.092827 |
| C8 | C15 | 1.532506 |
| C8 | C14 | 1.532120 |
| C8 | C13 | 1.530460 |
| C9 | H27 | 1.093486 |
| C9 | H28 | 1.094183 |
| C10 | H30 | 1.092267 |
| C10 | H29 | 1.094478 |
| C11 | C12 | 1.524231 |
| C11 | H31 | 1.094166 |
| C11 | C16 | 1.530742 |
| C12 | H32 | 1.092603 |
| C12 | H33 | 1.097715 |
| C13 | H36 | 1.092148 |
| C13 | H35 | 1.090814 |
| C13 | H34 | 1.090709 |
| C14 | H38 | 1.091812 |
| C14 | H39 | 1.092511 |
| C14 | H37 | 1.090157 |
| C15 | H41 | 1.092473 |
| C15 | H40 | 1.091892 |
| C15 | H42 | 1.090171 |
| C16 | H44 | 1.094474 |
| C16 | H43 | 1.105938 |
| C17 | C19 | 1.524084 |
| C17 | H45 | 1.094746 |
| C17 | H46 | 1.103530 |
| C18 | C20 | 1.529260 |
| C18 | H48 | 1.092032 |
| C18 | H47 | 1.091375 |
| C19 | C21 | 1.521296 |
| C19 | H50 | 1.093324 |
| C19 | H49 | 1.093463 |
| C20 | H51 | 1.091268 |
| C20 | H52 | 1.090455 |
| C20 | H53 | 1.090807 |
| C21 | H55 | 1.091791 |
| C21 | H54 | 1.090197 |
| C21 | H56 | 1.089038 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29267522 | Eh |
| Nuclear Repulsion | 1965.95934824 | Eh |
| Electronic Energy | -2878.25202346 | Eh |
| One Electron Energy | -5145.19359943 | Eh |
| Two Electron Energy | 2266.94157597 | Eh |
| Potential Energy | -1820.12238497 | Eh |
| Kinetic Energy | 907.82970975 | Eh |
| Virial Ratio | 2.00491608 | |
| Dispersion correction | -0.031696465 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.39640 | -3.93441 | -0.53801 |
| y | -16.38584 | 16.37375 | -0.01209 |
| z | -1.52971 | 1.34730 | -0.18241 |
| μ [Debye] | 1.44430 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29267522 | Eh |
| Final Single Point Energy | -912.32437169 | |
| Nuclear Repulsion | 1965.95934824 | Eh |
| Dispersion correction | -0.031696465 | Eh |
Report data
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