GENERAL INFO
| Title: | dodemorph_trans_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438035 |
| 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 | 1.419177 |
| O1 | C8 | 1.418973 |
| N2 | C3 | 1.458750 |
| N2 | C7 | 1.444531 |
| N2 | C6 | 1.447077 |
| C3 | H21 | 1.097840 |
| C3 | C5 | 1.533944 |
| C3 | C4 | 1.543310 |
| C4 | H23 | 1.094249 |
| C4 | C10 | 1.533484 |
| C4 | H22 | 1.093540 |
| C5 | H24 | 1.093278 |
| C5 | H25 | 1.094458 |
| C5 | C11 | 1.527634 |
| C6 | H27 | 1.102868 |
| C6 | C8 | 1.522672 |
| C6 | H26 | 1.091545 |
| C7 | C9 | 1.526049 |
| C7 | H28 | 1.103645 |
| C7 | H29 | 1.093300 |
| C8 | H30 | 1.099530 |
| C8 | C19 | 1.513936 |
| C9 | C20 | 1.522754 |
| C9 | H31 | 1.094144 |
| C10 | C12 | 1.531660 |
| C10 | H33 | 1.092389 |
| C10 | H32 | 1.092474 |
| C11 | C13 | 1.529509 |
| C11 | H35 | 1.093589 |
| C11 | H34 | 1.094188 |
| C12 | H36 | 1.094954 |
| C12 | C14 | 1.529414 |
| C12 | H37 | 1.094987 |
| C13 | H39 | 1.094902 |
| C13 | C15 | 1.528994 |
| C13 | H38 | 1.094849 |
| C14 | H40 | 1.093862 |
| C14 | H41 | 1.094593 |
| C14 | C16 | 1.527228 |
| C15 | H42 | 1.093085 |
| C15 | C17 | 1.532006 |
| C15 | H43 | 1.093712 |
| C16 | C18 | 1.530112 |
| C16 | H45 | 1.093541 |
| C16 | H44 | 1.094565 |
| C17 | C18 | 1.529576 |
| C17 | H46 | 1.093780 |
| C17 | H47 | 1.093019 |
| C18 | H48 | 1.094983 |
| C18 | H49 | 1.094968 |
| C19 | H52 | 1.091886 |
| C19 | H51 | 1.090973 |
| C19 | H50 | 1.090596 |
| C20 | H53 | 1.089766 |
| C20 | H54 | 1.091270 |
| C20 | H55 | 1.091151 |
Solvation input
| CPCM Dielectric | -0.01225885Eh |
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 | -837.07614702 | Eh |
| Nuclear Repulsion | 1757.33277681 | Eh |
| Electronic Energy | -2594.40892383 | Eh |
| One Electron Energy | -4624.77881673 | Eh |
| Two Electron Energy | 2030.36989290 | Eh |
| Potential Energy | -1669.86667558 | Eh |
| Kinetic Energy | 832.79052856 | Eh |
| Virial Ratio | 2.00514609 | |
| Dispersion correction | -0.030222938 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.92881 | 12.12676 | -0.80206 |
| y | 2.06258 | -1.81023 | 0.25236 |
| z | -1.03794 | 1.32975 | 0.29181 |
| μ [Debye] | 2.26224 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -837.07614702 | Eh |
| Final Single Point Energy | -837.10636995 | |
| CPCM Dielectric | -0.01225885 | Eh |
| Nuclear Repulsion | 1757.33277681 | Eh |
| Dispersion correction | -0.030222938 | Eh |
Report data
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