GENERAL INFO
| Title: | dodemorph_trans_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438040 |
| 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 | 1.418623 |
| O1 | C8 | 1.418005 |
| N2 | C7 | 1.446441 |
| N2 | C3 | 1.460241 |
| N2 | C6 | 1.448292 |
| C3 | C4 | 1.539522 |
| C3 | C5 | 1.530921 |
| C3 | H21 | 1.094119 |
| C4 | H22 | 1.095579 |
| C4 | H23 | 1.094688 |
| C4 | C10 | 1.530213 |
| C5 | C11 | 1.528841 |
| C5 | H25 | 1.094669 |
| C5 | H24 | 1.092599 |
| C6 | H27 | 1.104394 |
| C6 | H26 | 1.092031 |
| C6 | C8 | 1.521409 |
| C7 | H28 | 1.103869 |
| C7 | H29 | 1.093151 |
| C7 | C9 | 1.525252 |
| C8 | H30 | 1.099491 |
| C8 | C19 | 1.513876 |
| C9 | C20 | 1.522461 |
| C9 | H31 | 1.094020 |
| C10 | H33 | 1.092785 |
| C10 | H32 | 1.093692 |
| C10 | C12 | 1.530970 |
| C11 | H35 | 1.092786 |
| C11 | H34 | 1.095046 |
| C11 | C13 | 1.529009 |
| C12 | H37 | 1.093969 |
| C12 | C14 | 1.529753 |
| C12 | H36 | 1.093175 |
| C13 | H38 | 1.093964 |
| C13 | C15 | 1.531106 |
| C13 | H39 | 1.093489 |
| C14 | C16 | 1.529820 |
| C14 | H40 | 1.094903 |
| C14 | H41 | 1.094994 |
| C15 | H43 | 1.093927 |
| C15 | H42 | 1.093477 |
| C15 | C17 | 1.529580 |
| C16 | H44 | 1.094481 |
| C16 | H45 | 1.093493 |
| C16 | C18 | 1.528022 |
| C17 | C18 | 1.529895 |
| C17 | H47 | 1.094933 |
| C17 | H46 | 1.094927 |
| C18 | H49 | 1.093574 |
| C18 | H48 | 1.094301 |
| C19 | H52 | 1.090562 |
| C19 | H51 | 1.091859 |
| C19 | H50 | 1.091035 |
| C20 | H54 | 1.091167 |
| C20 | H53 | 1.091249 |
| C20 | H55 | 1.089868 |
Solvation input
| CPCM Dielectric | -0.01217361Eh |
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 | -837.07845691 | Eh |
| Nuclear Repulsion | 1779.47128243 | Eh |
| Electronic Energy | -2616.54973934 | Eh |
| One Electron Energy | -4669.06103895 | Eh |
| Two Electron Energy | 2052.51129961 | Eh |
| Potential Energy | -1669.88319091 | Eh |
| Kinetic Energy | 832.80473399 | Eh |
| Virial Ratio | 2.00513172 | |
| Dispersion correction | -0.031072260 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.39290 | 10.59711 | -0.79579 |
| y | 1.16703 | -1.24701 | -0.07998 |
| z | -1.99918 | 1.74638 | -0.25280 |
| μ [Debye] | 2.13206 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -837.07845691 | Eh |
| Final Single Point Energy | -837.10952918 | |
| CPCM Dielectric | -0.01217361 | Eh |
| Nuclear Repulsion | 1779.47128243 | Eh |
| Dispersion correction | -0.031072260 | Eh |
Report data
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