GENERAL INFO
| Title: | Spiropidion_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346893 |
| 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 | 1.733977 |
| O2 | C12 | 1.355851 |
| O2 | C21 | 1.346869 |
| O3 | N8 | 1.419522 |
| O3 | C22 | 1.409897 |
| O4 | C16 | 1.226300 |
| O5 | C21 | 1.305974 |
| O5 | C28 | 1.445352 |
| O6 | C21 | 1.198866 |
| N7 | C16 | 1.347959 |
| N7 | C17 | 1.441857 |
| N7 | C9 | 1.459762 |
| N8 | C14 | 1.456471 |
| N8 | C13 | 1.454434 |
| C9 | C12 | 1.501512 |
| C9 | C11 | 1.538665 |
| C9 | C10 | 1.539955 |
| C10 | H31 | 1.092104 |
| C10 | H30 | 1.091842 |
| C10 | C13 | 1.526627 |
| C11 | H32 | 1.092124 |
| C11 | H33 | 1.091837 |
| C11 | C14 | 1.525831 |
| C12 | C15 | 1.330451 |
| C13 | H34 | 1.090744 |
| C13 | H35 | 1.090649 |
| C14 | H37 | 1.090607 |
| C14 | H36 | 1.091211 |
| C15 | C18 | 1.467988 |
| C15 | C16 | 1.477291 |
| C17 | H38 | 1.087377 |
| C17 | H40 | 1.087205 |
| C17 | H39 | 1.090979 |
| C18 | C19 | 1.400892 |
| C18 | C20 | 1.401842 |
| C19 | C23 | 1.391698 |
| C19 | C25 | 1.500608 |
| C20 | C26 | 1.500017 |
| C20 | C24 | 1.389926 |
| C22 | H43 | 1.090303 |
| C22 | H42 | 1.094148 |
| C22 | H41 | 1.093565 |
| C23 | C27 | 1.382362 |
| C23 | H44 | 1.082304 |
| C24 | H45 | 1.082339 |
| C24 | C27 | 1.383241 |
| C25 | H48 | 1.088951 |
| C25 | H46 | 1.089907 |
| C25 | H47 | 1.091370 |
| C26 | H49 | 1.088985 |
| C26 | H51 | 1.090988 |
| C26 | H50 | 1.089691 |
| C28 | H52 | 1.087461 |
| C28 | H53 | 1.090052 |
| C28 | C29 | 1.507862 |
| C29 | H55 | 1.089493 |
| C29 | H54 | 1.090212 |
| C29 | H56 | 1.089698 |
Solvation input
| CPCM Dielectric | -0.04832645Eh |
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 | -1762.45806480 | Eh |
| Nuclear Repulsion | 3213.17981138 | Eh |
| Electronic Energy | -4975.63787618 | Eh |
| One Electron Energy | -8803.05750379 | Eh |
| Two Electron Energy | 3827.41962761 | Eh |
| Potential Energy | -3518.62332540 | Eh |
| Kinetic Energy | 1756.16526060 | Eh |
| Virial Ratio | 2.00358326 | |
| Dispersion correction | -0.035214934 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.60983 | 37.18697 | -2.42286 |
| y | -13.84799 | 11.00538 | -2.84261 |
| z | 0.95097 | -2.00006 | -1.04908 |
| μ [Debye] | 9.86115 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.4580648 | Eh |
| Final Single Point Energy | -1762.49327974 | |
| CPCM Dielectric | -0.04832645 | Eh |
| Nuclear Repulsion | 3213.17981138 | Eh |
| Dispersion correction | -0.035214934 | Eh |
Report data
This HTML file
