GENERAL INFO
| Title: | dodemorph_trans_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438037 |
| 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 | 1.418923 |
| O1 | C9 | 1.419327 |
| N2 | C6 | 1.445187 |
| N2 | C3 | 1.460338 |
| N2 | C7 | 1.445516 |
| C3 | H21 | 1.094817 |
| C3 | C4 | 1.536880 |
| C3 | C5 | 1.543165 |
| C4 | H23 | 1.094958 |
| C4 | H22 | 1.094541 |
| C4 | C10 | 1.528541 |
| C5 | H25 | 1.094489 |
| C5 | H24 | 1.093330 |
| C5 | C11 | 1.532377 |
| C6 | H26 | 1.093337 |
| C6 | C8 | 1.522291 |
| C6 | H27 | 1.104328 |
| C7 | C9 | 1.524777 |
| C7 | H29 | 1.091369 |
| C7 | H28 | 1.103310 |
| C8 | C19 | 1.513087 |
| C8 | H30 | 1.099184 |
| C9 | C20 | 1.521545 |
| C9 | H31 | 1.093965 |
| C10 | H33 | 1.093318 |
| C10 | H32 | 1.094576 |
| C10 | C12 | 1.526255 |
| C11 | H34 | 1.095494 |
| C11 | C13 | 1.528895 |
| C11 | H35 | 1.092555 |
| C12 | H36 | 1.093676 |
| C12 | H37 | 1.094668 |
| C12 | C14 | 1.529043 |
| C13 | H38 | 1.094685 |
| C13 | H39 | 1.093754 |
| C13 | C15 | 1.527258 |
| C14 | C16 | 1.529198 |
| C14 | H40 | 1.095119 |
| C14 | H41 | 1.095130 |
| C15 | H43 | 1.094629 |
| C15 | H42 | 1.093931 |
| C15 | C17 | 1.530432 |
| C16 | H44 | 1.093768 |
| C16 | H45 | 1.093314 |
| C16 | C18 | 1.532694 |
| C17 | H46 | 1.094974 |
| C17 | H47 | 1.094980 |
| C17 | C18 | 1.529245 |
| C18 | H48 | 1.093688 |
| C18 | H49 | 1.093092 |
| C19 | H51 | 1.091742 |
| C19 | H50 | 1.091006 |
| C19 | H52 | 1.090713 |
| C20 | H53 | 1.090601 |
| C20 | H54 | 1.089011 |
| C20 | H55 | 1.091105 |
Solvation input
| CPCM Dielectric | -0.01222083Eh |
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 | -837.07596470 | Eh |
| Nuclear Repulsion | 1762.45481269 | Eh |
| Electronic Energy | -2599.53077739 | Eh |
| One Electron Energy | -4635.01025401 | Eh |
| Two Electron Energy | 2035.47947662 | Eh |
| Potential Energy | -1669.87826031 | Eh |
| Kinetic Energy | 832.80229560 | Eh |
| Virial Ratio | 2.00513167 | |
| Dispersion correction | -0.030537132 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.81521 | 11.95344 | -0.86177 |
| y | -0.36028 | 0.24473 | -0.11555 |
| z | 0.66927 | -0.83998 | -0.17071 |
| μ [Debye] | 2.25224 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -837.0759647 | Eh |
| Final Single Point Energy | -837.10650183 | |
| CPCM Dielectric | -0.01222083 | Eh |
| Nuclear Repulsion | 1762.45481269 | Eh |
| Dispersion correction | -0.030537132 | Eh |
Report data
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