GENERAL INFO
| Title: | dodemorph_trans_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438042 |
| 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 | 1.418179 |
| O1 | C8 | 1.418949 |
| N2 | C6 | 1.446345 |
| N2 | C3 | 1.461662 |
| N2 | C7 | 1.448595 |
| C3 | H21 | 1.093838 |
| C3 | C4 | 1.539121 |
| C3 | C5 | 1.532120 |
| C4 | H22 | 1.095705 |
| C4 | H23 | 1.094755 |
| C4 | C10 | 1.530152 |
| C5 | H25 | 1.094518 |
| C5 | C11 | 1.528901 |
| C5 | H24 | 1.092334 |
| C6 | H26 | 1.104059 |
| C6 | C8 | 1.525084 |
| C6 | H27 | 1.093088 |
| C7 | H29 | 1.104329 |
| C7 | H28 | 1.092282 |
| C7 | C9 | 1.521341 |
| C8 | H30 | 1.094047 |
| C8 | C19 | 1.522523 |
| C9 | H31 | 1.099433 |
| C9 | C20 | 1.513757 |
| C10 | H32 | 1.094008 |
| C10 | H33 | 1.092927 |
| C10 | C12 | 1.528981 |
| C11 | C13 | 1.529490 |
| C11 | H34 | 1.094981 |
| C11 | H35 | 1.093272 |
| C12 | H36 | 1.093255 |
| C12 | H37 | 1.094150 |
| C12 | C14 | 1.529915 |
| C13 | H38 | 1.094225 |
| C13 | H39 | 1.093279 |
| C13 | C15 | 1.529286 |
| C14 | H41 | 1.095028 |
| C14 | C16 | 1.529699 |
| C14 | H40 | 1.094923 |
| C15 | H42 | 1.093429 |
| C15 | H43 | 1.094153 |
| C15 | C17 | 1.530053 |
| C16 | H44 | 1.094203 |
| C16 | H45 | 1.093332 |
| C16 | C18 | 1.529421 |
| C17 | C18 | 1.529754 |
| C17 | H47 | 1.094942 |
| C17 | H46 | 1.094940 |
| C18 | H49 | 1.093232 |
| C18 | H48 | 1.094086 |
| C19 | H52 | 1.090028 |
| C19 | H50 | 1.091425 |
| C19 | H51 | 1.091502 |
| C20 | H53 | 1.091035 |
| C20 | H55 | 1.090627 |
| C20 | H54 | 1.091786 |
Solvation input
| CPCM Dielectric | -0.01220846Eh |
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 | -837.07880442 | Eh |
| Nuclear Repulsion | 1771.06156268 | Eh |
| Electronic Energy | -2608.14036709 | Eh |
| One Electron Energy | -4652.25701394 | Eh |
| Two Electron Energy | 2044.11664685 | Eh |
| Potential Energy | -1669.88062889 | Eh |
| Kinetic Energy | 832.80182448 | Eh |
| Virial Ratio | 2.00513565 | |
| Dispersion correction | -0.030721140 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.72506 | 10.92396 | -0.80110 |
| y | 1.21703 | -1.27517 | -0.05814 |
| z | -1.99349 | 1.76617 | -0.22732 |
| μ [Debye] | 2.12178 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -837.07880442 | Eh |
| Final Single Point Energy | -837.10952556 | |
| CPCM Dielectric | -0.01220846 | Eh |
| Nuclear Repulsion | 1771.06156268 | Eh |
| Dispersion correction | -0.030721140 | Eh |
Report data
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