GENERAL INFO
| Title: | Spiropidion_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346902 |
| 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 | 1.733928 |
| O2 | C21 | 1.349442 |
| O2 | C12 | 1.354926 |
| O3 | C22 | 1.411543 |
| O3 | N8 | 1.413675 |
| O4 | C16 | 1.225625 |
| O5 | C28 | 1.447713 |
| O5 | C21 | 1.304851 |
| O6 | C21 | 1.198795 |
| N7 | C16 | 1.349720 |
| N7 | C17 | 1.441576 |
| N7 | C9 | 1.460335 |
| N8 | C13 | 1.454461 |
| N8 | C14 | 1.454373 |
| C9 | C12 | 1.500748 |
| C9 | C11 | 1.537390 |
| C9 | C10 | 1.538103 |
| C10 | H31 | 1.091304 |
| C10 | H30 | 1.092099 |
| C10 | C13 | 1.520676 |
| C11 | H32 | 1.091461 |
| C11 | H33 | 1.092133 |
| C11 | C14 | 1.520012 |
| C12 | C15 | 1.330628 |
| C13 | H34 | 1.097375 |
| C13 | H35 | 1.091241 |
| C14 | H36 | 1.091178 |
| C14 | H37 | 1.096976 |
| C15 | C18 | 1.469020 |
| C15 | C16 | 1.475122 |
| C17 | H38 | 1.087813 |
| C17 | H39 | 1.089453 |
| C17 | H40 | 1.092142 |
| C18 | C19 | 1.401276 |
| C18 | C20 | 1.402374 |
| C19 | C23 | 1.392169 |
| C19 | C25 | 1.500607 |
| C20 | C24 | 1.389780 |
| C20 | C26 | 1.499623 |
| C22 | H43 | 1.093577 |
| C22 | H42 | 1.090193 |
| C22 | H41 | 1.093604 |
| C23 | C27 | 1.381586 |
| C23 | H44 | 1.082340 |
| C24 | H45 | 1.082295 |
| C24 | C27 | 1.383445 |
| C25 | H48 | 1.089869 |
| C25 | H47 | 1.089029 |
| C25 | H46 | 1.091430 |
| C26 | H49 | 1.091676 |
| C26 | H51 | 1.090562 |
| C26 | H50 | 1.089391 |
| C28 | C29 | 1.509249 |
| C28 | H52 | 1.090116 |
| C28 | H53 | 1.087267 |
| C29 | H54 | 1.090043 |
| C29 | H55 | 1.090340 |
| C29 | H56 | 1.089955 |
Solvation input
| CPCM Dielectric | -0.04810853Eh |
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 | -1762.45843288 | Eh |
| Nuclear Repulsion | 3237.75656483 | Eh |
| Electronic Energy | -5000.21499771 | Eh |
| One Electron Energy | -8852.09098744 | Eh |
| Two Electron Energy | 3851.87598973 | Eh |
| Potential Energy | -3518.61743487 | Eh |
| Kinetic Energy | 1756.15900199 | Eh |
| Virial Ratio | 2.00358705 | |
| Dispersion correction | -0.036871212 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.88425 | 32.44230 | -2.44194 |
| y | -5.64953 | 3.81393 | -1.83560 |
| z | -0.02453 | -0.74764 | -0.77217 |
| μ [Debye] | 8.00920 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.45843288 | Eh |
| Final Single Point Energy | -1762.4953041 | |
| CPCM Dielectric | -0.04810853 | Eh |
| Nuclear Repulsion | 3237.75656483 | Eh |
| Dispersion correction | -0.036871212 | Eh |
Report data
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