GENERAL INFO
| Title: | Spiropidion_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346917 |
| 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 | 1.734069 |
| O2 | C21 | 1.346518 |
| O2 | C12 | 1.353655 |
| O3 | C22 | 1.408947 |
| O3 | N8 | 1.410492 |
| O4 | C16 | 1.221289 |
| O5 | C28 | 1.446109 |
| O5 | C21 | 1.305484 |
| O6 | C21 | 1.196267 |
| N7 | C16 | 1.351731 |
| N7 | C17 | 1.439921 |
| N7 | C9 | 1.456311 |
| N8 | C13 | 1.451470 |
| N8 | C14 | 1.453210 |
| C9 | C10 | 1.540220 |
| C9 | C12 | 1.504941 |
| C9 | C11 | 1.537835 |
| C10 | H30 | 1.092461 |
| C10 | C13 | 1.521444 |
| C10 | H31 | 1.091927 |
| C11 | H32 | 1.091715 |
| C11 | H33 | 1.092381 |
| C11 | C14 | 1.521793 |
| C12 | C15 | 1.331263 |
| C13 | H34 | 1.098266 |
| C13 | H35 | 1.091760 |
| C14 | H37 | 1.097213 |
| C14 | H36 | 1.091976 |
| C15 | C18 | 1.468363 |
| C15 | C16 | 1.480973 |
| C17 | H38 | 1.091806 |
| C17 | H39 | 1.087176 |
| C17 | H40 | 1.089578 |
| C18 | C20 | 1.402439 |
| C18 | C19 | 1.401438 |
| C19 | C23 | 1.391888 |
| C19 | C25 | 1.500482 |
| C20 | C26 | 1.500349 |
| C20 | C24 | 1.389984 |
| C22 | H42 | 1.094586 |
| C22 | H41 | 1.090880 |
| C22 | H43 | 1.094297 |
| C23 | C27 | 1.382282 |
| C23 | H44 | 1.082561 |
| C24 | C27 | 1.383075 |
| C24 | H45 | 1.082651 |
| C25 | H46 | 1.089323 |
| C25 | H47 | 1.090078 |
| C25 | H48 | 1.091896 |
| C26 | H49 | 1.091334 |
| C26 | H50 | 1.089692 |
| C26 | H51 | 1.090073 |
| C28 | H52 | 1.087955 |
| C28 | H53 | 1.090822 |
| C28 | C29 | 1.509007 |
| C29 | H54 | 1.090675 |
| C29 | H56 | 1.089809 |
| C29 | H55 | 1.089110 |
Solvation input
| CPCM Dielectric | -0.04069781Eh |
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 | -1762.46400114 | Eh |
| Nuclear Repulsion | 3243.55111569 | Eh |
| Electronic Energy | -5006.01511683 | Eh |
| One Electron Energy | -8862.67801736 | Eh |
| Two Electron Energy | 3856.66290053 | Eh |
| Potential Energy | -3518.61842522 | Eh |
| Kinetic Energy | 1756.15442408 | Eh |
| Virial Ratio | 2.00359284 | |
| Dispersion correction | -0.037344226 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.25919 | 33.10610 | -2.15309 |
| y | -4.91341 | 4.18020 | -0.73322 |
| z | 5.82454 | -4.72635 | 1.09819 |
| μ [Debye] | 6.41995 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.46400114 | Eh |
| Final Single Point Energy | -1762.50134537 | |
| CPCM Dielectric | -0.04069781 | Eh |
| Nuclear Repulsion | 3243.55111569 | Eh |
| Dispersion correction | -0.037344226 | Eh |
Report data
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