GENERAL INFO
| Title: | spiroxamine_CONF256_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434099 |
| 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 | 1.413875 |
| O1 | C5 | 1.415944 |
| O2 | C12 | 1.402391 |
| O2 | C5 | 1.401876 |
| N3 | C18 | 1.449818 |
| N3 | C17 | 1.452800 |
| N3 | C16 | 1.446189 |
| C4 | C7 | 1.532432 |
| C4 | H22 | 1.100963 |
| C4 | C6 | 1.532759 |
| C4 | C8 | 1.552258 |
| C5 | C9 | 1.525982 |
| C5 | C10 | 1.518878 |
| C6 | C9 | 1.527361 |
| C6 | H23 | 1.090947 |
| C6 | H24 | 1.093465 |
| C7 | C10 | 1.523539 |
| C7 | H25 | 1.093356 |
| C7 | H26 | 1.091311 |
| C8 | C13 | 1.532305 |
| C8 | C15 | 1.532837 |
| C8 | C14 | 1.531024 |
| C9 | H28 | 1.094525 |
| C9 | H27 | 1.094091 |
| C10 | H30 | 1.092972 |
| C10 | H29 | 1.094318 |
| C11 | H31 | 1.096571 |
| C11 | C12 | 1.533069 |
| C11 | C16 | 1.530941 |
| C12 | H32 | 1.092465 |
| C12 | H33 | 1.097636 |
| C13 | H36 | 1.092472 |
| C13 | H35 | 1.091786 |
| C13 | H34 | 1.090146 |
| C14 | H39 | 1.091931 |
| C14 | H37 | 1.091016 |
| C14 | H38 | 1.091136 |
| C15 | H42 | 1.091779 |
| C15 | H41 | 1.092653 |
| C15 | H40 | 1.090125 |
| C16 | H43 | 1.093874 |
| C16 | H44 | 1.093383 |
| C17 | H46 | 1.100627 |
| C17 | H45 | 1.095401 |
| C17 | C19 | 1.520732 |
| C18 | H47 | 1.103582 |
| C18 | H48 | 1.093252 |
| C18 | C20 | 1.520310 |
| C19 | H50 | 1.091076 |
| C19 | H49 | 1.093042 |
| C19 | C21 | 1.522697 |
| C20 | H51 | 1.090273 |
| C20 | H52 | 1.090527 |
| C20 | H53 | 1.090015 |
| C21 | H55 | 1.091739 |
| C21 | H54 | 1.089868 |
| C21 | H56 | 1.091305 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29306912 | Eh |
| Nuclear Repulsion | 1956.19647281 | Eh |
| Electronic Energy | -2868.48954193 | Eh |
| One Electron Energy | -5125.40351948 | Eh |
| Two Electron Energy | 2256.91397755 | Eh |
| Potential Energy | -1820.12185318 | Eh |
| Kinetic Energy | 907.82878406 | Eh |
| Virial Ratio | 2.00491754 | |
| Dispersion correction | -0.031401782 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.80872 | -5.86317 | -0.05445 |
| y | -13.66128 | 13.84511 | 0.18383 |
| z | -3.45438 | 3.07355 | -0.38083 |
| μ [Debye] | 1.08374 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29306912 | Eh |
| Final Single Point Energy | -912.3244709 | |
| Nuclear Repulsion | 1956.19647281 | Eh |
| Dispersion correction | -0.031401782 | Eh |
Report data
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