GENERAL INFO
| Title: | dodemorph_trans_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438039 |
| 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 | C8 | 1.419045 |
| O1 | C9 | 1.419581 |
| N2 | C6 | 1.445336 |
| N2 | C3 | 1.460829 |
| N2 | C7 | 1.445598 |
| C3 | H21 | 1.094877 |
| C3 | C4 | 1.536037 |
| C3 | C5 | 1.543858 |
| C4 | H23 | 1.094821 |
| C4 | H22 | 1.094545 |
| C4 | C10 | 1.528370 |
| C5 | H25 | 1.094272 |
| C5 | H24 | 1.093160 |
| C5 | C11 | 1.531959 |
| C6 | H26 | 1.093329 |
| C6 | C8 | 1.523022 |
| C6 | H27 | 1.104467 |
| C7 | C9 | 1.524612 |
| C7 | H29 | 1.091369 |
| C7 | H28 | 1.103586 |
| C8 | C19 | 1.513505 |
| C8 | H30 | 1.099287 |
| C9 | C20 | 1.521936 |
| C9 | H31 | 1.094174 |
| C10 | H33 | 1.093212 |
| C10 | H32 | 1.094697 |
| C10 | C12 | 1.525774 |
| C11 | H34 | 1.095407 |
| C11 | C13 | 1.528706 |
| C11 | H35 | 1.092733 |
| C12 | H36 | 1.093653 |
| C12 | H37 | 1.094701 |
| C12 | C14 | 1.529049 |
| C13 | H38 | 1.094753 |
| C13 | H39 | 1.094012 |
| C13 | C15 | 1.526225 |
| C14 | C16 | 1.528916 |
| C14 | H40 | 1.095013 |
| C14 | H41 | 1.095109 |
| C15 | H43 | 1.094707 |
| C15 | H42 | 1.093709 |
| C15 | C17 | 1.529862 |
| C16 | C18 | 1.533902 |
| C16 | H44 | 1.093578 |
| C16 | H45 | 1.093184 |
| C17 | C18 | 1.529200 |
| C17 | H46 | 1.094937 |
| C17 | H47 | 1.094986 |
| C18 | H48 | 1.093556 |
| C18 | H49 | 1.093071 |
| C19 | H52 | 1.091796 |
| C19 | H51 | 1.091007 |
| C19 | H50 | 1.090666 |
| C20 | H55 | 1.091424 |
| C20 | H53 | 1.089777 |
| C20 | H54 | 1.091446 |
Solvation input
| CPCM Dielectric | -0.01227225Eh |
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 | -837.07605772 | Eh |
| Nuclear Repulsion | 1760.13757626 | Eh |
| Electronic Energy | -2597.21363398 | Eh |
| One Electron Energy | -4630.37492506 | Eh |
| Two Electron Energy | 2033.16129108 | Eh |
| Potential Energy | -1669.87751373 | Eh |
| Kinetic Energy | 832.80145600 | Eh |
| Virial Ratio | 2.00513280 | |
| Dispersion correction | -0.030469247 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.95465 | 12.08898 | -0.86567 |
| y | -0.29910 | 0.19257 | -0.10653 |
| z | 0.67926 | -0.83743 | -0.15817 |
| μ [Debye] | 2.25310 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -837.07605772 | Eh |
| Final Single Point Energy | -837.10652697 | |
| CPCM Dielectric | -0.01227225 | Eh |
| Nuclear Repulsion | 1760.13757626 | Eh |
| Dispersion correction | -0.030469247 | Eh |
Report data
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