GENERAL INFO
| Title: | Spiropidion_CONF30_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346892 |
| 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 | 1.733839 |
| O2 | C21 | 1.348450 |
| O2 | C12 | 1.351733 |
| O3 | C22 | 1.411237 |
| O3 | N8 | 1.413971 |
| O4 | C16 | 1.226304 |
| O5 | C28 | 1.449838 |
| O5 | C21 | 1.304195 |
| O6 | C21 | 1.198412 |
| N7 | C16 | 1.348070 |
| N7 | C17 | 1.442086 |
| N7 | C9 | 1.458268 |
| N8 | C13 | 1.453452 |
| N8 | C14 | 1.454431 |
| C9 | C10 | 1.538912 |
| C9 | C12 | 1.503141 |
| C9 | C11 | 1.537782 |
| C10 | H30 | 1.092255 |
| C10 | C13 | 1.519769 |
| C10 | H31 | 1.091480 |
| C11 | H32 | 1.091587 |
| C11 | H33 | 1.092221 |
| C11 | C14 | 1.521057 |
| C12 | C15 | 1.333033 |
| C13 | H34 | 1.097586 |
| C13 | H35 | 1.091271 |
| C14 | H37 | 1.096671 |
| C14 | H36 | 1.091288 |
| C15 | C18 | 1.468359 |
| C15 | C16 | 1.476015 |
| C17 | H38 | 1.091436 |
| C17 | H39 | 1.087548 |
| C17 | H40 | 1.087897 |
| C18 | C20 | 1.403921 |
| C18 | C19 | 1.400023 |
| C19 | C23 | 1.393135 |
| C19 | C25 | 1.500503 |
| C20 | C26 | 1.499856 |
| C20 | C24 | 1.388645 |
| C22 | H42 | 1.093588 |
| C22 | H41 | 1.093586 |
| C22 | H43 | 1.090255 |
| C23 | C27 | 1.381008 |
| C23 | H44 | 1.082344 |
| C24 | C27 | 1.384442 |
| C24 | H45 | 1.082320 |
| C25 | H47 | 1.089116 |
| C25 | H48 | 1.089348 |
| C25 | H46 | 1.091598 |
| C26 | H50 | 1.088771 |
| C26 | H49 | 1.090818 |
| C26 | H51 | 1.090307 |
| C28 | C29 | 1.503939 |
| C28 | H52 | 1.090018 |
| C28 | H53 | 1.091284 |
| C29 | H54 | 1.088668 |
| C29 | H55 | 1.089712 |
| C29 | H56 | 1.089744 |
Solvation input
| CPCM Dielectric | -0.05054992Eh |
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 | -1762.45620751 | Eh |
| Nuclear Repulsion | 3244.92217784 | Eh |
| Electronic Energy | -5007.37838535 | Eh |
| One Electron Energy | -8865.32853583 | Eh |
| Two Electron Energy | 3857.95015047 | Eh |
| Potential Energy | -3518.61363839 | Eh |
| Kinetic Energy | 1756.15743088 | Eh |
| Virial Ratio | 2.00358668 | |
| Dispersion correction | -0.037154138 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.30842 | 33.98690 | -2.32152 |
| y | -4.13918 | 3.13403 | -1.00515 |
| z | 9.94792 | -8.65101 | 1.29691 |
| μ [Debye] | 7.22595 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.45620751 | Eh |
| Final Single Point Energy | -1762.49336165 | |
| CPCM Dielectric | -0.05054992 | Eh |
| Nuclear Repulsion | 3244.92217784 | Eh |
| Dispersion correction | -0.037154138 | Eh |
Report data
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