GENERAL INFO
| Title: | spiroxamine_CONF430_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433904 |
| 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 | 1.420378 |
| O1 | C5 | 1.419464 |
| O2 | C12 | 1.411682 |
| O2 | C5 | 1.407229 |
| N3 | C16 | 1.455271 |
| N3 | C18 | 1.453172 |
| N3 | C17 | 1.451298 |
| C4 | H22 | 1.100488 |
| C4 | C7 | 1.532049 |
| C4 | C6 | 1.532034 |
| C4 | C8 | 1.552114 |
| C5 | C10 | 1.526384 |
| C5 | C9 | 1.518664 |
| C6 | H23 | 1.090926 |
| C6 | C9 | 1.526410 |
| C6 | H24 | 1.094425 |
| C7 | H26 | 1.091016 |
| C7 | C10 | 1.526046 |
| C7 | H25 | 1.094182 |
| C8 | C15 | 1.532446 |
| C8 | C13 | 1.530094 |
| C8 | C14 | 1.532416 |
| C9 | H28 | 1.094587 |
| C9 | H27 | 1.093589 |
| C10 | H30 | 1.094357 |
| C10 | H29 | 1.094650 |
| C11 | C16 | 1.521288 |
| C11 | C12 | 1.526037 |
| C11 | H31 | 1.096481 |
| C12 | H32 | 1.097823 |
| C12 | H33 | 1.089473 |
| C13 | H34 | 1.092832 |
| C13 | H36 | 1.091882 |
| C13 | H35 | 1.091492 |
| C14 | H38 | 1.090868 |
| C14 | H39 | 1.092385 |
| C14 | H37 | 1.093102 |
| C15 | H40 | 1.092510 |
| C15 | H42 | 1.090914 |
| C15 | H41 | 1.093136 |
| C16 | H43 | 1.095401 |
| C16 | H44 | 1.096445 |
| C17 | H46 | 1.094228 |
| C17 | C19 | 1.522072 |
| C17 | H45 | 1.102306 |
| C18 | H47 | 1.092854 |
| C18 | H48 | 1.093954 |
| C18 | C20 | 1.525868 |
| C19 | H49 | 1.093554 |
| C19 | C21 | 1.521228 |
| C19 | H50 | 1.093345 |
| C20 | H51 | 1.091441 |
| C20 | H52 | 1.091110 |
| C20 | H53 | 1.092157 |
| C21 | H55 | 1.090559 |
| C21 | H56 | 1.091889 |
| C21 | H54 | 1.091863 |
Solvation input
| CPCM Dielectric | -0.01558268Eh |
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 | -912.31398740 | Eh |
| Nuclear Repulsion | 1872.42305178 | Eh |
| Electronic Energy | -2784.73703919 | Eh |
| One Electron Energy | -4958.28049700 | Eh |
| Two Electron Energy | 2173.54345782 | Eh |
| Potential Energy | -1820.10568481 | Eh |
| Kinetic Energy | 907.79169741 | Eh |
| Virial Ratio | 2.00498164 | |
| Dispersion correction | -0.028212935 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.72840 | -2.21294 | -0.48454 |
| y | -12.38708 | 11.98446 | -0.40261 |
| z | 3.60606 | -2.96085 | 0.64521 |
| μ [Debye] | 2.29210 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.3139874 | Eh |
| Final Single Point Energy | -912.34220034 | |
| CPCM Dielectric | -0.01558268 | Eh |
| Nuclear Repulsion | 1872.42305178 | Eh |
| Dispersion correction | -0.028212935 | Eh |
Report data
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