GENERAL INFO
| Title: | Spiropidion_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346911 |
| 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 | 1.734203 |
| O2 | C12 | 1.355580 |
| O2 | C21 | 1.349018 |
| O3 | N8 | 1.416557 |
| O3 | C22 | 1.408523 |
| O4 | C16 | 1.221457 |
| O5 | C21 | 1.305988 |
| O5 | C28 | 1.443602 |
| O6 | C21 | 1.196651 |
| N7 | C16 | 1.352147 |
| N7 | C17 | 1.439467 |
| N7 | C9 | 1.457931 |
| N8 | C14 | 1.454678 |
| N8 | C13 | 1.453302 |
| C9 | C10 | 1.540233 |
| C9 | C12 | 1.502466 |
| C9 | C11 | 1.538356 |
| C10 | H30 | 1.092021 |
| C10 | C13 | 1.528033 |
| C10 | H31 | 1.092447 |
| C11 | H32 | 1.092278 |
| C11 | H33 | 1.092045 |
| C11 | C14 | 1.527125 |
| C12 | C15 | 1.330142 |
| C13 | H34 | 1.091362 |
| C13 | H35 | 1.091270 |
| C14 | H36 | 1.091631 |
| C14 | H37 | 1.091274 |
| C15 | C18 | 1.469080 |
| C15 | C16 | 1.479884 |
| C17 | H40 | 1.087258 |
| C17 | H38 | 1.089594 |
| C17 | H39 | 1.091816 |
| C18 | C19 | 1.401173 |
| C18 | C20 | 1.402181 |
| C19 | C23 | 1.391850 |
| C19 | C25 | 1.500909 |
| C20 | C26 | 1.499657 |
| C20 | C24 | 1.389885 |
| C22 | H43 | 1.090993 |
| C22 | H42 | 1.094645 |
| C22 | H41 | 1.094421 |
| C23 | C27 | 1.382060 |
| C23 | H44 | 1.082502 |
| C24 | H45 | 1.082472 |
| C24 | C27 | 1.383327 |
| C25 | H48 | 1.089222 |
| C25 | H46 | 1.090096 |
| C25 | H47 | 1.091522 |
| C26 | H49 | 1.089281 |
| C26 | H51 | 1.091027 |
| C26 | H50 | 1.090012 |
| C28 | H52 | 1.088076 |
| C28 | H53 | 1.090786 |
| C28 | C29 | 1.509033 |
| C29 | H56 | 1.090137 |
| C29 | H55 | 1.089560 |
| C29 | H54 | 1.090605 |
Solvation input
| CPCM Dielectric | -0.03763183Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.46620227 | Eh |
| Nuclear Repulsion | 3217.31063816 | Eh |
| Electronic Energy | -4979.77684043 | Eh |
| One Electron Energy | -8811.21149396 | Eh |
| Two Electron Energy | 3831.43465353 | Eh |
| Potential Energy | -3518.62846562 | Eh |
| Kinetic Energy | 1756.16226335 | Eh |
| Virial Ratio | 2.00358961 | |
| Dispersion correction | -0.035298779 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.23135 | 36.99794 | -2.23341 |
| y | -13.32458 | 10.71242 | -2.61215 |
| z | 0.94609 | -1.85439 | -0.90830 |
| μ [Debye] | 9.03554 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.46620227 | Eh |
| Final Single Point Energy | -1762.50150105 | |
| CPCM Dielectric | -0.03763183 | Eh |
| Nuclear Repulsion | 3217.31063816 | Eh |
| Dispersion correction | -0.035298779 | Eh |
Report data
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