GENERAL INFO
| Title: | Spiropidion_CONF8_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346924 |
| 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 | 1.729398 |
| O2 | C12 | 1.350828 |
| O2 | C21 | 1.356152 |
| O3 | N8 | 1.411852 |
| O3 | C22 | 1.404393 |
| O4 | C16 | 1.210196 |
| O5 | C28 | 1.439340 |
| O5 | C21 | 1.313765 |
| O6 | C21 | 1.189407 |
| N7 | C16 | 1.364655 |
| N7 | C17 | 1.436014 |
| N7 | C9 | 1.452872 |
| N8 | C14 | 1.451923 |
| N8 | C13 | 1.451063 |
| C9 | C12 | 1.505738 |
| C9 | C11 | 1.539784 |
| C9 | C10 | 1.540595 |
| C10 | H31 | 1.092711 |
| C10 | C13 | 1.528920 |
| C10 | H30 | 1.091944 |
| C11 | H32 | 1.092904 |
| C11 | H33 | 1.092056 |
| C11 | C14 | 1.528775 |
| C12 | C15 | 1.332838 |
| C13 | H35 | 1.091511 |
| C13 | H34 | 1.090968 |
| C14 | H36 | 1.091507 |
| C14 | H37 | 1.090567 |
| C15 | C18 | 1.468694 |
| C15 | C16 | 1.484274 |
| C17 | H38 | 1.086780 |
| C17 | H39 | 1.090543 |
| C17 | H40 | 1.092200 |
| C18 | C20 | 1.403587 |
| C18 | C19 | 1.399761 |
| C19 | C23 | 1.392545 |
| C19 | C25 | 1.502559 |
| C20 | C24 | 1.387029 |
| C20 | C26 | 1.499892 |
| C22 | H43 | 1.090349 |
| C22 | H42 | 1.094322 |
| C22 | H41 | 1.094323 |
| C23 | C27 | 1.379875 |
| C23 | H44 | 1.081984 |
| C24 | C27 | 1.384756 |
| C24 | H45 | 1.082200 |
| C25 | H46 | 1.089260 |
| C25 | H47 | 1.088902 |
| C25 | H48 | 1.091133 |
| C26 | H51 | 1.089571 |
| C26 | H50 | 1.089591 |
| C26 | H49 | 1.090587 |
| C28 | C29 | 1.507086 |
| C28 | H52 | 1.091181 |
| C28 | H53 | 1.092005 |
| C29 | H55 | 1.088146 |
| C29 | H54 | 1.089540 |
| C29 | H56 | 1.089563 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.43382968 | Eh |
| Nuclear Repulsion | 3260.43931512 | Eh |
| Electronic Energy | -5022.87314480 | Eh |
| One Electron Energy | -8896.30038121 | Eh |
| Two Electron Energy | 3873.42723641 | Eh |
| Potential Energy | -3518.66534393 | Eh |
| Kinetic Energy | 1756.23151425 | Eh |
| Virial Ratio | 2.00353160 | |
| Dispersion correction | -0.037870159 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.14609 | 34.68725 | -1.45884 |
| y | -5.29850 | 4.34267 | -0.95583 |
| z | 8.14352 | -7.59280 | 0.55072 |
| μ [Debye] | 4.64886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.43382968 | Eh |
| Final Single Point Energy | -1762.47169984 | |
| Nuclear Repulsion | 3260.43931512 | Eh |
| Dispersion correction | -0.037870159 | Eh |
Report data
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