GENERAL INFO
| Title: | Spiropidion_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346925 |
| 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 | 1.730443 |
| O2 | C12 | 1.358328 |
| O2 | C21 | 1.351911 |
| O3 | C22 | 1.404636 |
| O3 | N8 | 1.412133 |
| O4 | C16 | 1.209526 |
| O5 | C28 | 1.435312 |
| O5 | C21 | 1.312451 |
| O6 | C21 | 1.192026 |
| N7 | C16 | 1.365263 |
| N7 | C9 | 1.453678 |
| N7 | C17 | 1.435551 |
| N8 | C13 | 1.451833 |
| N8 | C14 | 1.451583 |
| C9 | C12 | 1.504064 |
| C9 | C10 | 1.539550 |
| C9 | C11 | 1.540661 |
| C10 | H31 | 1.092927 |
| C10 | H30 | 1.092144 |
| C10 | C13 | 1.528304 |
| C11 | C14 | 1.528872 |
| C11 | H33 | 1.091950 |
| C11 | H32 | 1.092427 |
| C12 | C15 | 1.329284 |
| C13 | H34 | 1.091273 |
| C13 | H35 | 1.091529 |
| C14 | H36 | 1.091507 |
| C14 | H37 | 1.091371 |
| C15 | C18 | 1.468750 |
| C15 | C16 | 1.485043 |
| C17 | H39 | 1.086996 |
| C17 | H38 | 1.090733 |
| C17 | H40 | 1.092626 |
| C18 | C20 | 1.399187 |
| C18 | C19 | 1.400745 |
| C19 | C23 | 1.387936 |
| C19 | C25 | 1.498302 |
| C20 | C26 | 1.502138 |
| C20 | C24 | 1.390793 |
| C22 | H43 | 1.094356 |
| C22 | H42 | 1.090292 |
| C22 | H41 | 1.094272 |
| C23 | C27 | 1.383161 |
| C23 | H44 | 1.081857 |
| C24 | C27 | 1.381251 |
| C24 | H45 | 1.081942 |
| C25 | H48 | 1.090153 |
| C25 | H46 | 1.089715 |
| C25 | H47 | 1.088963 |
| C26 | H51 | 1.089814 |
| C26 | H49 | 1.089049 |
| C26 | H50 | 1.091103 |
| C28 | H53 | 1.088634 |
| C28 | C29 | 1.511820 |
| C28 | H52 | 1.091000 |
| C29 | H56 | 1.090224 |
| C29 | H55 | 1.088572 |
| C29 | H54 | 1.089755 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.43658117 | Eh |
| Nuclear Repulsion | 3221.05743281 | Eh |
| Electronic Energy | -4983.49401398 | Eh |
| One Electron Energy | -8818.12234003 | Eh |
| Two Electron Energy | 3834.62832605 | Eh |
| Potential Energy | -3518.67595225 | Eh |
| Kinetic Energy | 1756.23937108 | Eh |
| Virial Ratio | 2.00352868 | |
| Dispersion correction | -0.035390042 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.47552 | 36.90897 | -1.56655 |
| y | -12.03420 | 10.16397 | -1.87023 |
| z | -4.02953 | 4.11851 | 0.08899 |
| μ [Debye] | 6.20519 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.43658117 | Eh |
| Final Single Point Energy | -1762.47197121 | |
| Nuclear Repulsion | 3221.05743281 | Eh |
| Dispersion correction | -0.035390042 | Eh |
Report data
This HTML file
