GENERAL INFO
| Title: | Spiropidion_CONF79_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346888 |
| 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 | 1.733711 |
| O2 | C12 | 1.356499 |
| O2 | C21 | 1.344002 |
| O3 | C22 | 1.411590 |
| O3 | N8 | 1.413635 |
| O4 | C16 | 1.225437 |
| O5 | C28 | 1.448905 |
| O5 | C21 | 1.305361 |
| O6 | C21 | 1.199042 |
| N7 | C17 | 1.442295 |
| N7 | C16 | 1.348395 |
| N7 | C9 | 1.459584 |
| N8 | C13 | 1.453205 |
| N8 | C14 | 1.453747 |
| C9 | C12 | 1.501994 |
| C9 | C11 | 1.538011 |
| C9 | C10 | 1.538899 |
| C10 | H31 | 1.091268 |
| C10 | H30 | 1.091978 |
| C10 | C13 | 1.520512 |
| C11 | H32 | 1.091527 |
| C11 | H33 | 1.092497 |
| C11 | C14 | 1.520296 |
| C12 | C15 | 1.329080 |
| C13 | H34 | 1.097835 |
| C13 | H35 | 1.091275 |
| C14 | H36 | 1.091153 |
| C14 | H37 | 1.097774 |
| C15 | C18 | 1.467843 |
| C15 | C16 | 1.476709 |
| C17 | H40 | 1.087533 |
| C17 | H38 | 1.087922 |
| C17 | H39 | 1.091498 |
| C18 | C19 | 1.400821 |
| C18 | C20 | 1.400797 |
| C19 | C23 | 1.391272 |
| C19 | C25 | 1.499861 |
| C20 | C24 | 1.390358 |
| C20 | C26 | 1.499959 |
| C22 | H42 | 1.093606 |
| C22 | H41 | 1.093562 |
| C22 | H43 | 1.090214 |
| C23 | H44 | 1.082324 |
| C23 | C27 | 1.382505 |
| C24 | H45 | 1.082337 |
| C24 | C27 | 1.382898 |
| C25 | H46 | 1.088810 |
| C25 | H48 | 1.091485 |
| C25 | H47 | 1.089973 |
| C26 | H50 | 1.088939 |
| C26 | H49 | 1.091265 |
| C26 | H51 | 1.089263 |
| C28 | C29 | 1.505390 |
| C28 | H53 | 1.090579 |
| C28 | H52 | 1.090925 |
| C29 | H55 | 1.089674 |
| C29 | H54 | 1.089510 |
| C29 | H56 | 1.089723 |
Solvation input
| CPCM Dielectric | -0.05683743Eh |
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 | -1762.45599350 | Eh |
| Nuclear Repulsion | 3212.10396910 | Eh |
| Electronic Energy | -4974.55996260 | Eh |
| One Electron Energy | -8799.93831804 | Eh |
| Two Electron Energy | 3825.37835544 | Eh |
| Potential Energy | -3518.62167200 | Eh |
| Kinetic Energy | 1756.16567850 | Eh |
| Virial Ratio | 2.00358185 | |
| Dispersion correction | -0.035461721 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.47384 | 38.03482 | -3.43902 |
| y | -10.40872 | 8.70996 | -1.69876 |
| z | -8.36350 | 6.12649 | -2.23702 |
| μ [Debye] | 11.28652 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.4559935 | Eh |
| Final Single Point Energy | -1762.49145522 | |
| CPCM Dielectric | -0.05683743 | Eh |
| Nuclear Repulsion | 3212.1039691 | Eh |
| Dispersion correction | -0.035461721 | Eh |
Report data
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