GENERAL INFO
| Title: | dodemorph_trans_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438041 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H35NO |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.418217 |
| O1 | C8 | 1.419061 |
| N2 | C6 | 1.446550 |
| N2 | C3 | 1.461627 |
| N2 | C7 | 1.448701 |
| C3 | H21 | 1.093891 |
| C3 | C4 | 1.539155 |
| C3 | C5 | 1.532034 |
| C4 | H22 | 1.095640 |
| C4 | H23 | 1.094770 |
| C4 | C10 | 1.529833 |
| C5 | H25 | 1.094562 |
| C5 | C11 | 1.529026 |
| C5 | H24 | 1.092385 |
| C6 | H26 | 1.104118 |
| C6 | C8 | 1.524907 |
| C6 | H27 | 1.093100 |
| C7 | H29 | 1.104301 |
| C7 | H28 | 1.092285 |
| C7 | C9 | 1.521307 |
| C8 | H30 | 1.094056 |
| C8 | C19 | 1.522315 |
| C9 | H31 | 1.099412 |
| C9 | C20 | 1.513777 |
| C10 | H32 | 1.093986 |
| C10 | H33 | 1.092993 |
| C10 | C12 | 1.529266 |
| C11 | C13 | 1.529615 |
| C11 | H34 | 1.094999 |
| C11 | H35 | 1.093286 |
| C12 | H36 | 1.093279 |
| C12 | H37 | 1.094156 |
| C12 | C14 | 1.529754 |
| C13 | C15 | 1.529472 |
| C13 | H38 | 1.094248 |
| C13 | H39 | 1.093473 |
| C14 | H41 | 1.094987 |
| C14 | C16 | 1.529603 |
| C14 | H40 | 1.094929 |
| C15 | H43 | 1.094127 |
| C15 | H42 | 1.093489 |
| C15 | C17 | 1.530209 |
| C16 | H44 | 1.094217 |
| C16 | H45 | 1.093291 |
| C16 | C18 | 1.529239 |
| C17 | H46 | 1.094940 |
| C17 | C18 | 1.529780 |
| C17 | H47 | 1.094908 |
| C18 | H49 | 1.093415 |
| C18 | H48 | 1.094071 |
| C19 | H50 | 1.089865 |
| C19 | H51 | 1.091387 |
| C19 | H52 | 1.091369 |
| C20 | H55 | 1.091026 |
| C20 | H54 | 1.090631 |
| C20 | H53 | 1.091794 |
Solvation input
| CPCM Dielectric | -0.01223517Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -837.07886638 | Eh |
| Nuclear Repulsion | 1772.14292661 | Eh |
| Electronic Energy | -2609.22179299 | Eh |
| One Electron Energy | -4654.41560347 | Eh |
| Two Electron Energy | 2045.19381049 | Eh |
| Potential Energy | -1669.88019600 | Eh |
| Kinetic Energy | 832.80132962 | Eh |
| Virial Ratio | 2.00513632 | |
| Dispersion correction | -0.030754341 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.65334 | 10.85482 | -0.79852 |
| y | 1.21009 | -1.26743 | -0.05733 |
| z | -1.98524 | 1.75131 | -0.23393 |
| μ [Debye] | 2.12000 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -837.07886638 | Eh |
| Final Single Point Energy | -837.10962072 | |
| CPCM Dielectric | -0.01223517 | Eh |
| Nuclear Repulsion | 1772.14292661 | Eh |
| Dispersion correction | -0.030754341 | Eh |
Report data
This HTML file
