GENERAL INFO
| Title: | Spiropidion_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346901 |
| 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 | 1.733786 |
| O2 | C12 | 1.355446 |
| O2 | C21 | 1.347524 |
| O3 | N8 | 1.419239 |
| O3 | C22 | 1.410280 |
| O4 | C16 | 1.226142 |
| O5 | C28 | 1.446235 |
| O5 | C21 | 1.305022 |
| O6 | C21 | 1.198906 |
| N7 | C9 | 1.459942 |
| N7 | C16 | 1.348806 |
| N7 | C17 | 1.441836 |
| N8 | C13 | 1.455455 |
| N8 | C14 | 1.455084 |
| C9 | C11 | 1.539435 |
| C9 | C10 | 1.538802 |
| C9 | C12 | 1.501012 |
| C10 | H30 | 1.091924 |
| C10 | H31 | 1.092301 |
| C10 | C13 | 1.525750 |
| C11 | H32 | 1.092063 |
| C11 | H33 | 1.091695 |
| C11 | C14 | 1.526242 |
| C12 | C15 | 1.330940 |
| C13 | H34 | 1.090543 |
| C13 | H35 | 1.090916 |
| C14 | H36 | 1.090926 |
| C14 | H37 | 1.090822 |
| C15 | C18 | 1.468645 |
| C15 | C16 | 1.476978 |
| C17 | H40 | 1.091549 |
| C17 | H38 | 1.088014 |
| C17 | H39 | 1.087585 |
| C18 | C20 | 1.401274 |
| C18 | C19 | 1.402190 |
| C19 | C23 | 1.389867 |
| C19 | C25 | 1.499470 |
| C20 | C24 | 1.391778 |
| C20 | C26 | 1.500185 |
| C22 | H41 | 1.090320 |
| C22 | H43 | 1.093612 |
| C22 | H42 | 1.093850 |
| C23 | C27 | 1.383320 |
| C23 | H44 | 1.082329 |
| C24 | C27 | 1.381990 |
| C24 | H45 | 1.082301 |
| C25 | H46 | 1.091121 |
| C25 | H47 | 1.089783 |
| C25 | H48 | 1.088832 |
| C26 | H49 | 1.088944 |
| C26 | H50 | 1.091328 |
| C26 | H51 | 1.089617 |
| C28 | H53 | 1.090769 |
| C28 | H52 | 1.090695 |
| C28 | C29 | 1.504980 |
| C29 | H56 | 1.089775 |
| C29 | H54 | 1.089652 |
| C29 | H55 | 1.089400 |
Solvation input
| CPCM Dielectric | -0.04838523Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.45835468 | Eh |
| Nuclear Repulsion | 3208.62727992 | Eh |
| Electronic Energy | -4971.08563460 | Eh |
| One Electron Energy | -8793.88336798 | Eh |
| Two Electron Energy | 3822.79773338 | Eh |
| Potential Energy | -3518.62024431 | Eh |
| Kinetic Energy | 1756.16188962 | Eh |
| Virial Ratio | 2.00358536 | |
| Dispersion correction | -0.034964778 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.16341 | 34.86281 | -2.30061 |
| y | -13.03054 | 10.07600 | -2.95454 |
| z | -0.10763 | 0.48254 | 0.37490 |
| μ [Debye] | 9.56562 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.45835468 | Eh |
| Final Single Point Energy | -1762.49331946 | |
| CPCM Dielectric | -0.04838523 | Eh |
| Nuclear Repulsion | 3208.62727992 | Eh |
| Dispersion correction | -0.034964778 | Eh |
Report data
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