GENERAL INFO
| Title: | Spiropidion_CONF4_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346890 |
| 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 | 1.733624 |
| O2 | C12 | 1.356427 |
| O2 | C21 | 1.347217 |
| O3 | N8 | 1.420864 |
| O3 | C22 | 1.410206 |
| O4 | C16 | 1.226053 |
| O5 | C21 | 1.306298 |
| O5 | C28 | 1.445038 |
| O6 | C21 | 1.198711 |
| N7 | C16 | 1.348840 |
| N7 | C17 | 1.441323 |
| N7 | C9 | 1.459417 |
| N8 | C14 | 1.456253 |
| N8 | C13 | 1.454095 |
| C9 | C12 | 1.501622 |
| C9 | C11 | 1.538418 |
| C9 | C10 | 1.539561 |
| C10 | H31 | 1.092037 |
| C10 | H30 | 1.091818 |
| C10 | C13 | 1.526724 |
| C11 | H32 | 1.092111 |
| C11 | H33 | 1.091866 |
| C11 | C14 | 1.525889 |
| C12 | C15 | 1.330302 |
| C13 | H34 | 1.090643 |
| C13 | H35 | 1.090563 |
| C14 | H37 | 1.090550 |
| C14 | H36 | 1.091169 |
| C15 | C18 | 1.468256 |
| C15 | C16 | 1.477918 |
| C17 | H38 | 1.088634 |
| C17 | H40 | 1.086834 |
| C17 | H39 | 1.091073 |
| C18 | C19 | 1.401088 |
| C18 | C20 | 1.402030 |
| C19 | C23 | 1.391667 |
| C19 | C25 | 1.500448 |
| C20 | C26 | 1.499873 |
| C20 | C24 | 1.389896 |
| C22 | H41 | 1.090285 |
| C22 | H43 | 1.094016 |
| C22 | H42 | 1.093519 |
| C23 | C27 | 1.382334 |
| C23 | H44 | 1.082308 |
| C24 | H45 | 1.082323 |
| C24 | C27 | 1.383305 |
| C25 | H46 | 1.088821 |
| C25 | H47 | 1.089965 |
| C25 | H48 | 1.091198 |
| C26 | H49 | 1.088757 |
| C26 | H51 | 1.090788 |
| C26 | H50 | 1.089617 |
| C28 | H52 | 1.087436 |
| C28 | H53 | 1.090199 |
| C28 | C29 | 1.508288 |
| C29 | H54 | 1.089228 |
| C29 | H56 | 1.090051 |
| C29 | H55 | 1.089614 |
Solvation input
| CPCM Dielectric | -0.04790626Eh |
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 | -1762.45795716 | Eh |
| Nuclear Repulsion | 3214.55532116 | Eh |
| Electronic Energy | -4977.01327832 | Eh |
| One Electron Energy | -8805.80919919 | Eh |
| Two Electron Energy | 3828.79592087 | Eh |
| Potential Energy | -3518.62092097 | Eh |
| Kinetic Energy | 1756.16296381 | Eh |
| Virial Ratio | 2.00358452 | |
| Dispersion correction | -0.035212989 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.55621 | 37.13136 | -2.42486 |
| y | -13.69919 | 10.88597 | -2.81322 |
| z | 1.06931 | -2.10685 | -1.03755 |
| μ [Debye] | 9.80181 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.45795716 | Eh |
| Final Single Point Energy | -1762.49317015 | |
| CPCM Dielectric | -0.04790626 | Eh |
| Nuclear Repulsion | 3214.55532116 | Eh |
| Dispersion correction | -0.035212989 | Eh |
Report data
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