GENERAL INFO
| Title: | spiroxamine_CONF798_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433854 |
| 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 | 1.421101 |
| O1 | C5 | 1.418035 |
| O2 | C12 | 1.413148 |
| O2 | C5 | 1.405675 |
| N3 | C16 | 1.458332 |
| N3 | C17 | 1.456906 |
| N3 | C18 | 1.456777 |
| C4 | H22 | 1.100362 |
| C4 | C6 | 1.532500 |
| C4 | C7 | 1.532162 |
| C4 | C8 | 1.552390 |
| C5 | C9 | 1.517797 |
| C5 | C10 | 1.526364 |
| C6 | C9 | 1.526087 |
| C6 | H23 | 1.092036 |
| C6 | H24 | 1.094481 |
| C7 | H25 | 1.094874 |
| C7 | H26 | 1.091362 |
| C7 | C10 | 1.527283 |
| C8 | C13 | 1.530249 |
| C8 | C15 | 1.531502 |
| C8 | C14 | 1.531711 |
| C9 | H28 | 1.094434 |
| C9 | H27 | 1.093595 |
| C10 | H30 | 1.094524 |
| C10 | H29 | 1.094989 |
| C11 | C16 | 1.521413 |
| C11 | C12 | 1.527680 |
| C11 | H31 | 1.094419 |
| C12 | H32 | 1.096321 |
| C12 | H33 | 1.090171 |
| C13 | H34 | 1.091521 |
| C13 | H36 | 1.092017 |
| C13 | H35 | 1.092713 |
| C14 | H38 | 1.090989 |
| C14 | H37 | 1.093258 |
| C14 | H39 | 1.092691 |
| C15 | H41 | 1.093595 |
| C15 | H40 | 1.092805 |
| C15 | H42 | 1.091073 |
| C16 | H44 | 1.099395 |
| C16 | H43 | 1.093796 |
| C17 | C19 | 1.520846 |
| C17 | H46 | 1.103680 |
| C17 | H45 | 1.093612 |
| C18 | H47 | 1.103507 |
| C18 | H48 | 1.092732 |
| C18 | C20 | 1.516872 |
| C19 | H50 | 1.093522 |
| C19 | C21 | 1.521083 |
| C19 | H49 | 1.093512 |
| C20 | H53 | 1.090603 |
| C20 | H52 | 1.091249 |
| C20 | H51 | 1.091495 |
| C21 | H54 | 1.092013 |
| C21 | H55 | 1.092040 |
| C21 | H56 | 1.090789 |
Solvation input
| CPCM Dielectric | -0.01581690Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.31404539 | Eh |
| Nuclear Repulsion | 1886.92127283 | Eh |
| Electronic Energy | -2799.23531822 | Eh |
| One Electron Energy | -4987.20942480 | Eh |
| Two Electron Energy | 2187.97410658 | Eh |
| Potential Energy | -1820.10396320 | Eh |
| Kinetic Energy | 907.78991781 | Eh |
| Virial Ratio | 2.00498367 | |
| Dispersion correction | -0.028556485 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.98822 | -3.44454 | -0.45632 |
| y | -11.51245 | 10.73314 | -0.77931 |
| z | 0.04548 | 0.13835 | 0.18383 |
| μ [Debye] | 2.34252 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.31404539 | Eh |
| Final Single Point Energy | -912.34260187 | |
| CPCM Dielectric | -0.0158169 | Eh |
| Nuclear Repulsion | 1886.92127283 | Eh |
| Dispersion correction | -0.028556485 | Eh |
Report data
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