GENERAL INFO
| Title: | Spiropidion_CONF19_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346933 |
| 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 | 1.730166 |
| O2 | C12 | 1.358420 |
| O2 | C21 | 1.349670 |
| O3 | C22 | 1.404645 |
| O3 | N8 | 1.405638 |
| O4 | C16 | 1.209224 |
| O5 | C28 | 1.434709 |
| O5 | C21 | 1.311498 |
| O6 | C21 | 1.193214 |
| N7 | C17 | 1.435383 |
| N7 | C16 | 1.366487 |
| N7 | C9 | 1.453501 |
| N8 | C13 | 1.450042 |
| N8 | C14 | 1.451031 |
| C9 | C12 | 1.504302 |
| C9 | C11 | 1.537973 |
| C9 | C10 | 1.539435 |
| C10 | H31 | 1.091471 |
| C10 | H30 | 1.092888 |
| C10 | C13 | 1.522170 |
| C11 | H32 | 1.092091 |
| C11 | H33 | 1.092852 |
| C11 | C14 | 1.522293 |
| C12 | C15 | 1.328293 |
| C13 | H34 | 1.097944 |
| C13 | H35 | 1.091817 |
| C14 | H36 | 1.091741 |
| C14 | H37 | 1.097596 |
| C15 | C18 | 1.468438 |
| C15 | C16 | 1.485045 |
| C17 | H40 | 1.086925 |
| C17 | H38 | 1.091203 |
| C17 | H39 | 1.092269 |
| C18 | C19 | 1.399140 |
| C18 | C20 | 1.400632 |
| C19 | C23 | 1.390396 |
| C19 | C25 | 1.502418 |
| C20 | C26 | 1.499222 |
| C20 | C24 | 1.388150 |
| C22 | H43 | 1.094713 |
| C22 | H42 | 1.094541 |
| C22 | H41 | 1.090177 |
| C23 | H44 | 1.081938 |
| C23 | C27 | 1.381653 |
| C24 | H45 | 1.081844 |
| C24 | C27 | 1.383066 |
| C25 | H46 | 1.089890 |
| C25 | H48 | 1.088936 |
| C25 | H47 | 1.091018 |
| C26 | H51 | 1.089022 |
| C26 | H50 | 1.090201 |
| C26 | H49 | 1.089761 |
| C28 | H53 | 1.090874 |
| C28 | C29 | 1.512058 |
| C28 | H52 | 1.088526 |
| C29 | H56 | 1.088793 |
| C29 | H55 | 1.090338 |
| C29 | H54 | 1.089563 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.43777810 | Eh |
| Nuclear Repulsion | 3212.01102532 | Eh |
| Electronic Energy | -4974.44880342 | Eh |
| One Electron Energy | -8799.86465061 | Eh |
| Two Electron Energy | 3825.41584719 | Eh |
| Potential Energy | -3518.68132313 | Eh |
| Kinetic Energy | 1756.24354503 | Eh |
| Virial Ratio | 2.00352698 | |
| Dispersion correction | -0.034793332 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.15314 | 38.38239 | -1.77075 |
| y | -11.43226 | 9.98880 | -1.44346 |
| z | 2.35465 | -2.66279 | -0.30815 |
| μ [Debye] | 5.85944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.4377781 | Eh |
| Final Single Point Energy | -1762.47257144 | |
| Nuclear Repulsion | 3212.01102532 | Eh |
| Dispersion correction | -0.034793332 | Eh |
Report data
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