GENERAL INFO
| Title: | Spiropidion_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346912 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H27ClN2O5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.733854 |
| O2 | C21 | 1.347779 |
| O2 | C12 | 1.352093 |
| O3 | C22 | 1.409040 |
| O3 | N8 | 1.409914 |
| O4 | C16 | 1.221289 |
| O5 | C28 | 1.446950 |
| O5 | C21 | 1.306346 |
| O6 | C21 | 1.195995 |
| N7 | C16 | 1.351590 |
| N7 | C17 | 1.440226 |
| N7 | C9 | 1.456482 |
| N8 | C14 | 1.452688 |
| N8 | C13 | 1.453237 |
| C9 | C12 | 1.503161 |
| C9 | C10 | 1.537455 |
| C9 | C11 | 1.539899 |
| C10 | H31 | 1.091867 |
| C10 | H30 | 1.092913 |
| C10 | C13 | 1.521424 |
| C11 | H32 | 1.091682 |
| C11 | H33 | 1.092767 |
| C11 | C14 | 1.521467 |
| C12 | C15 | 1.331993 |
| C13 | H34 | 1.097464 |
| C13 | H35 | 1.091859 |
| C14 | H36 | 1.091861 |
| C14 | H37 | 1.098160 |
| C15 | C18 | 1.468927 |
| C15 | C16 | 1.478706 |
| C17 | H38 | 1.088406 |
| C17 | H40 | 1.088985 |
| C17 | H39 | 1.092544 |
| C18 | C20 | 1.401283 |
| C18 | C19 | 1.403998 |
| C19 | C23 | 1.389208 |
| C19 | C25 | 1.499580 |
| C20 | C26 | 1.500867 |
| C20 | C24 | 1.392603 |
| C22 | H41 | 1.094492 |
| C22 | H42 | 1.094517 |
| C22 | H43 | 1.090980 |
| C23 | C27 | 1.383605 |
| C23 | H44 | 1.082490 |
| C24 | C27 | 1.381143 |
| C24 | H45 | 1.082450 |
| C25 | H46 | 1.090968 |
| C25 | H47 | 1.089768 |
| C25 | H48 | 1.089112 |
| C26 | H50 | 1.089556 |
| C26 | H51 | 1.089570 |
| C26 | H49 | 1.091881 |
| C28 | H52 | 1.091227 |
| C28 | C29 | 1.504305 |
| C28 | H53 | 1.090576 |
| C29 | H55 | 1.088892 |
| C29 | H56 | 1.090544 |
| C29 | H54 | 1.090322 |
Solvation input
| CPCM Dielectric | -0.04065329Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.46481757 | Eh |
| Nuclear Repulsion | 3241.33306793 | Eh |
| Electronic Energy | -5003.79788549 | Eh |
| One Electron Energy | -8858.18071786 | Eh |
| Two Electron Energy | 3854.38283237 | Eh |
| Potential Energy | -3518.62663362 | Eh |
| Kinetic Energy | 1756.16181605 | Eh |
| Virial Ratio | 2.00358908 | |
| Dispersion correction | -0.036819191 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.93399 | 34.66481 | -2.26918 |
| y | -2.13783 | 1.55276 | -0.58507 |
| z | -11.99068 | 10.50779 | -1.48290 |
| μ [Debye] | 7.04884 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.46481757 | Eh |
| Final Single Point Energy | -1762.50163676 | |
| CPCM Dielectric | -0.04065329 | Eh |
| Nuclear Repulsion | 3241.33306793 | Eh |
| Dispersion correction | -0.036819191 | Eh |
Report data
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