GENERAL INFO
| Title: | Spiropidion_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346906 |
| 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 | 1.734256 |
| O2 | C12 | 1.354513 |
| O2 | C21 | 1.347830 |
| O3 | C22 | 1.408477 |
| O3 | N8 | 1.415284 |
| O4 | C16 | 1.221697 |
| O5 | C21 | 1.305222 |
| O5 | C28 | 1.444931 |
| O6 | C21 | 1.196123 |
| N7 | C16 | 1.350681 |
| N7 | C17 | 1.440082 |
| N7 | C9 | 1.457267 |
| N8 | C13 | 1.453956 |
| N8 | C14 | 1.454083 |
| C9 | C11 | 1.540061 |
| C9 | C12 | 1.503746 |
| C9 | C10 | 1.539184 |
| C10 | H31 | 1.092439 |
| C10 | H30 | 1.092329 |
| C10 | C13 | 1.527582 |
| C11 | H33 | 1.092242 |
| C11 | C14 | 1.527690 |
| C11 | H32 | 1.092553 |
| C12 | C15 | 1.331407 |
| C13 | H34 | 1.091040 |
| C13 | H35 | 1.091482 |
| C14 | H36 | 1.091542 |
| C14 | H37 | 1.091422 |
| C15 | C18 | 1.469134 |
| C15 | C16 | 1.479155 |
| C17 | H39 | 1.087545 |
| C17 | H38 | 1.087783 |
| C17 | H40 | 1.091595 |
| C18 | C20 | 1.400975 |
| C18 | C19 | 1.402107 |
| C19 | C23 | 1.390037 |
| C19 | C25 | 1.499690 |
| C20 | C26 | 1.500484 |
| C20 | C24 | 1.391813 |
| C22 | H43 | 1.094567 |
| C22 | H42 | 1.090942 |
| C22 | H41 | 1.094452 |
| C23 | C27 | 1.383058 |
| C23 | H44 | 1.082569 |
| C24 | C27 | 1.382117 |
| C24 | H45 | 1.082435 |
| C25 | H46 | 1.091645 |
| C25 | H47 | 1.089620 |
| C25 | H48 | 1.089353 |
| C26 | H49 | 1.089306 |
| C26 | H51 | 1.090122 |
| C26 | H50 | 1.091675 |
| C28 | H52 | 1.088131 |
| C28 | C29 | 1.507952 |
| C28 | H53 | 1.090387 |
| C29 | H56 | 1.090076 |
| C29 | H55 | 1.089320 |
| C29 | H54 | 1.090683 |
Solvation input
| CPCM Dielectric | -0.03949081Eh |
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 | -1762.46388833 | Eh |
| Nuclear Repulsion | 3241.23914401 | Eh |
| Electronic Energy | -5003.70303235 | Eh |
| One Electron Energy | -8858.10229098 | Eh |
| Two Electron Energy | 3854.39925863 | Eh |
| Potential Energy | -3518.62570440 | Eh |
| Kinetic Energy | 1756.16181607 | Eh |
| Virial Ratio | 2.00358855 | |
| Dispersion correction | -0.036862368 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.36932 | 36.23144 | -2.13788 |
| y | -7.53574 | 6.27223 | -1.26351 |
| z | -10.20077 | 8.89464 | -1.30613 |
| μ [Debye] | 7.13199 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.46388833 | Eh |
| Final Single Point Energy | -1762.5007507 | |
| CPCM Dielectric | -0.03949081 | Eh |
| Nuclear Repulsion | 3241.23914401 | Eh |
| Dispersion correction | -0.036862368 | Eh |
Report data
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