GENERAL INFO
| Title: | spiroxamine_CONF82_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/253651 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H35NO2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C5 | 1.419728 |
| O1 | C11 | 1.409242 |
| O2 | C12 | 1.404949 |
| O2 | C5 | 1.403447 |
| N3 | C18 | 1.456579 |
| N3 | C17 | 1.455218 |
| N3 | C16 | 1.450924 |
| C4 | C8 | 1.552375 |
| C4 | C6 | 1.532792 |
| C4 | C7 | 1.532030 |
| C4 | H22 | 1.100922 |
| C5 | C10 | 1.525935 |
| C5 | C9 | 1.519021 |
| C6 | C9 | 1.526010 |
| C6 | H24 | 1.093652 |
| C6 | H23 | 1.091093 |
| C7 | C10 | 1.525074 |
| C7 | H25 | 1.093286 |
| C7 | H26 | 1.091553 |
| C8 | C14 | 1.532551 |
| C8 | C15 | 1.532214 |
| C8 | C13 | 1.530826 |
| C9 | H28 | 1.094434 |
| C9 | H27 | 1.092626 |
| C10 | H29 | 1.094423 |
| C10 | H30 | 1.093760 |
| C11 | C12 | 1.524121 |
| C11 | C16 | 1.522141 |
| C11 | H31 | 1.100461 |
| C12 | H32 | 1.096241 |
| C12 | H33 | 1.091144 |
| C13 | H36 | 1.091987 |
| C13 | H35 | 1.090993 |
| C13 | H34 | 1.090881 |
| C14 | H39 | 1.092583 |
| C14 | H38 | 1.091841 |
| C14 | H37 | 1.090211 |
| C15 | H41 | 1.092438 |
| C15 | H40 | 1.091901 |
| C15 | H42 | 1.090167 |
| C16 | H43 | 1.100521 |
| C16 | H44 | 1.094701 |
| C17 | C19 | 1.523325 |
| C17 | H45 | 1.102378 |
| C17 | H46 | 1.092069 |
| C18 | C20 | 1.519125 |
| C18 | H47 | 1.103870 |
| C18 | H48 | 1.088575 |
| C19 | C21 | 1.520931 |
| C19 | H50 | 1.094694 |
| C19 | H49 | 1.093276 |
| C20 | H53 | 1.090507 |
| C20 | H52 | 1.090339 |
| C20 | H51 | 1.089510 |
| C21 | H55 | 1.091565 |
| C21 | H56 | 1.090024 |
| C21 | H54 | 1.089671 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29582889 | Eh |
| Nuclear Repulsion | 1965.42061701 | Eh |
| Electronic Energy | -2877.71644589 | Eh |
| One Electron Energy | -5143.96038353 | Eh |
| Two Electron Energy | 2266.24393763 | Eh |
| Potential Energy | -1820.13113618 | Eh |
| Kinetic Energy | 907.83530730 | Eh |
| Virial Ratio | 2.00491336 | |
| Dispersion correction | -0.032395033 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.17615 | -4.66459 | -0.48844 |
| y | -14.71303 | 14.44182 | -0.27120 |
| z | 1.90412 | -2.11407 | -0.20995 |
| μ [Debye] | 1.51702 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29582889 | Eh |
| Nuclear Repulsion | 1965.42061701 | Eh |
| Dispersion correction | -0.032395033 | Eh |
Report data
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