GENERAL INFO
| Title: | Spiropidion_CONF11_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346937 |
| 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 | 1.729900 |
| O2 | C21 | 1.353281 |
| O2 | C12 | 1.356466 |
| O3 | C22 | 1.404416 |
| O3 | N8 | 1.405558 |
| O4 | C16 | 1.209307 |
| O5 | C28 | 1.436758 |
| O5 | C21 | 1.310351 |
| O6 | C21 | 1.192750 |
| N7 | C17 | 1.435287 |
| N7 | C16 | 1.367044 |
| N7 | C9 | 1.453880 |
| N8 | C13 | 1.450400 |
| N8 | C14 | 1.451172 |
| C9 | C12 | 1.503076 |
| C9 | C11 | 1.537583 |
| C9 | C10 | 1.539518 |
| C10 | H31 | 1.091600 |
| C10 | H30 | 1.093023 |
| C10 | C13 | 1.522149 |
| C11 | H32 | 1.092243 |
| C11 | H33 | 1.093014 |
| C11 | C14 | 1.522251 |
| C12 | C15 | 1.329099 |
| C13 | H34 | 1.097726 |
| C13 | H35 | 1.091756 |
| C14 | H36 | 1.091789 |
| C14 | H37 | 1.097440 |
| C15 | C18 | 1.468567 |
| C15 | C16 | 1.483103 |
| C17 | H38 | 1.086995 |
| C17 | H39 | 1.091310 |
| C17 | H40 | 1.092190 |
| C18 | C19 | 1.399502 |
| C18 | C20 | 1.401150 |
| C19 | C23 | 1.390802 |
| C19 | C25 | 1.502313 |
| C20 | C24 | 1.388283 |
| C20 | C26 | 1.498850 |
| C22 | H41 | 1.094625 |
| C22 | H43 | 1.094731 |
| C22 | H42 | 1.090105 |
| C23 | C27 | 1.381257 |
| C23 | H44 | 1.082021 |
| C24 | H45 | 1.081916 |
| C24 | C27 | 1.383230 |
| C25 | H48 | 1.089609 |
| C25 | H47 | 1.088992 |
| C25 | H46 | 1.091097 |
| C26 | H49 | 1.089951 |
| C26 | H51 | 1.089524 |
| C26 | H50 | 1.088718 |
| C28 | C29 | 1.512101 |
| C28 | H52 | 1.091061 |
| C28 | H53 | 1.088699 |
| C29 | H54 | 1.089157 |
| C29 | H55 | 1.090305 |
| C29 | H56 | 1.089376 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.43760246 | Eh |
| Nuclear Repulsion | 3244.14942214 | Eh |
| Electronic Energy | -5006.58702460 | Eh |
| One Electron Energy | -8864.08301549 | Eh |
| Two Electron Energy | 3857.49599090 | Eh |
| Potential Energy | -3518.68590420 | Eh |
| Kinetic Energy | 1756.24830175 | Eh |
| Virial Ratio | 2.00352416 | |
| Dispersion correction | -0.037103635 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.72393 | 33.19203 | -1.53190 |
| y | -5.15426 | 4.02041 | -1.13385 |
| z | 0.56377 | -0.94348 | -0.37970 |
| μ [Debye] | 4.93955 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.43760246 | Eh |
| Final Single Point Energy | -1762.47470609 | |
| Nuclear Repulsion | 3244.14942214 | Eh |
| Dispersion correction | -0.037103635 | Eh |
Report data
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