GENERAL INFO
| Title: | Spiropidion_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346916 |
| 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 | 1.734424 |
| O2 | C12 | 1.355543 |
| O2 | C21 | 1.347612 |
| O3 | C22 | 1.409608 |
| O3 | N8 | 1.409606 |
| O4 | C16 | 1.221069 |
| O5 | C28 | 1.443311 |
| O5 | C21 | 1.305954 |
| O6 | C21 | 1.196973 |
| N7 | C16 | 1.351500 |
| N7 | C17 | 1.440238 |
| N7 | C9 | 1.457688 |
| N8 | C13 | 1.452396 |
| N8 | C14 | 1.453014 |
| C9 | C12 | 1.503712 |
| C9 | C11 | 1.537746 |
| C9 | C10 | 1.539662 |
| C10 | H31 | 1.091626 |
| C10 | H30 | 1.092543 |
| C10 | C13 | 1.522134 |
| C11 | H32 | 1.091822 |
| C11 | H33 | 1.092911 |
| C11 | C14 | 1.521247 |
| C12 | C15 | 1.330004 |
| C13 | H34 | 1.098271 |
| C13 | H35 | 1.091793 |
| C14 | H36 | 1.091809 |
| C14 | H37 | 1.097825 |
| C15 | C18 | 1.469247 |
| C15 | C16 | 1.480144 |
| C17 | H38 | 1.088280 |
| C17 | H39 | 1.089091 |
| C17 | H40 | 1.092537 |
| C18 | C19 | 1.401188 |
| C18 | C20 | 1.401837 |
| C19 | C25 | 1.500834 |
| C19 | C23 | 1.391597 |
| C20 | C26 | 1.499907 |
| C20 | C24 | 1.390248 |
| C22 | H41 | 1.094396 |
| C22 | H43 | 1.094524 |
| C22 | H42 | 1.090868 |
| C23 | C27 | 1.382405 |
| C23 | H44 | 1.082435 |
| C24 | C27 | 1.382842 |
| C24 | H45 | 1.082488 |
| C25 | H47 | 1.090329 |
| C25 | H46 | 1.089259 |
| C25 | H48 | 1.091451 |
| C26 | H51 | 1.089377 |
| C26 | H50 | 1.091316 |
| C26 | H49 | 1.089617 |
| C28 | H53 | 1.090687 |
| C28 | C29 | 1.508135 |
| C28 | H52 | 1.088112 |
| C29 | H55 | 1.089636 |
| C29 | H54 | 1.090750 |
| C29 | H56 | 1.090210 |
Solvation input
| CPCM Dielectric | -0.03923759Eh |
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 | -1762.46763324 | Eh |
| Nuclear Repulsion | 3203.81719498 | Eh |
| Electronic Energy | -4966.28482822 | Eh |
| One Electron Energy | -8784.16327498 | Eh |
| Two Electron Energy | 3817.87844677 | Eh |
| Potential Energy | -3518.62613844 | Eh |
| Kinetic Energy | 1756.15850520 | Eh |
| Virial Ratio | 2.00359257 | |
| Dispersion correction | -0.034633387 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.62892 | 38.01291 | -2.61600 |
| y | -12.08944 | 10.04436 | -2.04508 |
| z | 2.22930 | -2.82858 | -0.59927 |
| μ [Debye] | 8.57644 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.46763324 | Eh |
| Final Single Point Energy | -1762.50226662 | |
| CPCM Dielectric | -0.03923759 | Eh |
| Nuclear Repulsion | 3203.81719498 | Eh |
| Dispersion correction | -0.034633387 | Eh |
Report data
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