GENERAL INFO
| Title: | Spiropidion_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346889 |
| 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 | 1.734018 |
| O2 | C12 | 1.355209 |
| O2 | C21 | 1.347914 |
| O3 | C22 | 1.410089 |
| O3 | N8 | 1.418624 |
| O4 | C16 | 1.226153 |
| O5 | C21 | 1.305720 |
| O5 | C28 | 1.445913 |
| O6 | C21 | 1.198481 |
| N7 | C16 | 1.348371 |
| N7 | C17 | 1.441985 |
| N7 | C9 | 1.460326 |
| N8 | C13 | 1.455407 |
| N8 | C14 | 1.455217 |
| C9 | C12 | 1.501477 |
| C9 | C10 | 1.539008 |
| C9 | C11 | 1.539050 |
| C10 | H31 | 1.092268 |
| C10 | H30 | 1.091988 |
| C10 | C13 | 1.525705 |
| C11 | H32 | 1.092107 |
| C11 | C14 | 1.526455 |
| C11 | H33 | 1.091840 |
| C12 | C15 | 1.331011 |
| C13 | H34 | 1.090641 |
| C13 | H35 | 1.090903 |
| C14 | H36 | 1.090936 |
| C14 | H37 | 1.090957 |
| C15 | C18 | 1.468778 |
| C15 | C16 | 1.476442 |
| C17 | H39 | 1.086947 |
| C17 | H38 | 1.086786 |
| C17 | H40 | 1.090768 |
| C18 | C20 | 1.401147 |
| C18 | C19 | 1.401894 |
| C19 | C23 | 1.389979 |
| C19 | C25 | 1.499596 |
| C20 | C24 | 1.391824 |
| C20 | C26 | 1.500195 |
| C22 | H43 | 1.093846 |
| C22 | H42 | 1.090307 |
| C22 | H41 | 1.093698 |
| C23 | C27 | 1.383286 |
| C23 | H44 | 1.082312 |
| C24 | C27 | 1.381999 |
| C24 | H45 | 1.082326 |
| C25 | H48 | 1.091092 |
| C25 | H46 | 1.089599 |
| C25 | H47 | 1.088845 |
| C26 | H49 | 1.089044 |
| C26 | H50 | 1.091451 |
| C26 | H51 | 1.089718 |
| C28 | H52 | 1.090089 |
| C28 | C29 | 1.507551 |
| C28 | H53 | 1.087477 |
| C29 | H54 | 1.089646 |
| C29 | H55 | 1.089357 |
| C29 | H56 | 1.090132 |
Solvation input
| CPCM Dielectric | -0.04816158Eh |
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 | -1762.45759282 | Eh |
| Nuclear Repulsion | 3214.22051890 | Eh |
| Electronic Energy | -4976.67811172 | Eh |
| One Electron Energy | -8805.12877981 | Eh |
| Two Electron Energy | 3828.45066810 | Eh |
| Potential Energy | -3518.62624969 | Eh |
| Kinetic Energy | 1756.16865688 | Eh |
| Virial Ratio | 2.00358105 | |
| Dispersion correction | -0.035251616 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.99067 | 36.64558 | -2.34509 |
| y | -12.97795 | 9.99312 | -2.98483 |
| z | -4.28049 | 4.61899 | 0.33850 |
| μ [Debye] | 9.68663 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.45759282 | Eh |
| Final Single Point Energy | -1762.49284443 | |
| CPCM Dielectric | -0.04816158 | Eh |
| Nuclear Repulsion | 3214.2205189 | Eh |
| Dispersion correction | -0.035251616 | Eh |
Report data
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