GENERAL INFO
| Title: | Spiropidion_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346910 |
| 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 | 1.733953 |
| O2 | C12 | 1.353623 |
| O2 | C21 | 1.351033 |
| O3 | N8 | 1.410930 |
| O3 | C22 | 1.409569 |
| O4 | C16 | 1.221059 |
| O5 | C28 | 1.443681 |
| O5 | C21 | 1.305657 |
| O6 | C21 | 1.196007 |
| N7 | C16 | 1.355865 |
| N7 | C17 | 1.441419 |
| N7 | C9 | 1.458708 |
| N8 | C14 | 1.451329 |
| N8 | C13 | 1.451825 |
| C9 | C10 | 1.540942 |
| C9 | C12 | 1.502325 |
| C9 | C11 | 1.541713 |
| C10 | H30 | 1.091660 |
| C10 | C13 | 1.522817 |
| C10 | H31 | 1.092056 |
| C11 | C14 | 1.522080 |
| C11 | H32 | 1.092423 |
| C11 | H33 | 1.091080 |
| C12 | C15 | 1.329083 |
| C13 | H35 | 1.097742 |
| C13 | H34 | 1.091629 |
| C14 | H37 | 1.091741 |
| C14 | H36 | 1.098055 |
| C15 | C18 | 1.469065 |
| C15 | C16 | 1.478690 |
| C17 | H38 | 1.090990 |
| C17 | H39 | 1.088108 |
| C17 | H40 | 1.087200 |
| C18 | C20 | 1.401374 |
| C18 | C19 | 1.402408 |
| C19 | C23 | 1.389801 |
| C19 | C25 | 1.498909 |
| C20 | C24 | 1.391954 |
| C20 | C26 | 1.500504 |
| C22 | H42 | 1.094384 |
| C22 | H41 | 1.090874 |
| C22 | H43 | 1.094447 |
| C23 | C27 | 1.383652 |
| C23 | H44 | 1.082479 |
| C24 | C27 | 1.381669 |
| C24 | H45 | 1.082512 |
| C25 | H46 | 1.091045 |
| C25 | H47 | 1.090131 |
| C25 | H48 | 1.089111 |
| C26 | H49 | 1.089359 |
| C26 | H50 | 1.091728 |
| C26 | H51 | 1.089808 |
| C28 | C29 | 1.510202 |
| C28 | H53 | 1.090777 |
| C28 | H52 | 1.087855 |
| C29 | H55 | 1.090218 |
| C29 | H54 | 1.089722 |
| C29 | H56 | 1.090693 |
Solvation input
| CPCM Dielectric | -0.03836294Eh |
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 | -1762.46506630 | Eh |
| Nuclear Repulsion | 3195.86086428 | Eh |
| Electronic Energy | -4958.32593058 | Eh |
| One Electron Energy | -8768.09352962 | Eh |
| Two Electron Energy | 3809.76759905 | Eh |
| Potential Energy | -3518.62964009 | Eh |
| Kinetic Energy | 1756.16457379 | Eh |
| Virial Ratio | 2.00358764 | |
| Dispersion correction | -0.035925908 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.29595 | 33.51058 | -1.78536 |
| y | -8.48132 | 5.91472 | -2.56661 |
| z | -0.84559 | 1.26834 | 0.42274 |
| μ [Debye] | 8.01924 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.4650663 | Eh |
| Final Single Point Energy | -1762.50099221 | |
| CPCM Dielectric | -0.03836294 | Eh |
| Nuclear Repulsion | 3195.86086428 | Eh |
| Dispersion correction | -0.035925908 | Eh |
Report data
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