GENERAL INFO
| Title: | dodemorph_trans_CONF26_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466489 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C18H36NO |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C8 | 1.414064 |
| O1 | C9 | 1.414097 |
| N2 | C7 | 1.493727 |
| N2 | C3 | 1.522340 |
| N2 | C6 | 1.496033 |
| N2 | H56 | 1.025604 |
| C3 | H21 | 1.093206 |
| C3 | C4 | 1.529056 |
| C3 | C5 | 1.529762 |
| C4 | C10 | 1.530321 |
| C4 | H23 | 1.091408 |
| C4 | H22 | 1.090198 |
| C5 | H24 | 1.091699 |
| C5 | C11 | 1.529482 |
| C5 | H25 | 1.089914 |
| C6 | H26 | 1.089883 |
| C6 | H27 | 1.085088 |
| C6 | C8 | 1.520756 |
| C7 | H29 | 1.091360 |
| C7 | C9 | 1.518960 |
| C7 | H28 | 1.086021 |
| C8 | H30 | 1.092282 |
| C8 | C19 | 1.522474 |
| C9 | C20 | 1.511608 |
| C9 | H31 | 1.097994 |
| C10 | H32 | 1.093695 |
| C10 | C12 | 1.530437 |
| C10 | H33 | 1.092369 |
| C11 | H34 | 1.093064 |
| C11 | H35 | 1.092073 |
| C11 | C13 | 1.528455 |
| C12 | H36 | 1.094196 |
| C12 | H37 | 1.094067 |
| C12 | C14 | 1.528898 |
| C13 | H38 | 1.094278 |
| C13 | C15 | 1.529132 |
| C13 | H39 | 1.094170 |
| C14 | H40 | 1.093363 |
| C14 | H41 | 1.093843 |
| C14 | C16 | 1.527287 |
| C15 | H43 | 1.093300 |
| C15 | C17 | 1.531048 |
| C15 | H42 | 1.093095 |
| C16 | H45 | 1.093539 |
| C16 | H44 | 1.094038 |
| C16 | C18 | 1.529757 |
| C17 | H46 | 1.093496 |
| C17 | H47 | 1.093188 |
| C17 | C18 | 1.529677 |
| C18 | H49 | 1.094654 |
| C18 | H48 | 1.094572 |
| C19 | H52 | 1.089363 |
| C19 | H51 | 1.089480 |
| C19 | H50 | 1.090920 |
| C20 | H53 | 1.089556 |
| C20 | H54 | 1.089496 |
| C20 | H55 | 1.090506 |
Solvation input
| CPCM Dielectric | -0.10689286Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -837.53708681 | Eh |
| Nuclear Repulsion | 1772.84140713 | Eh |
| Electronic Energy | -2610.37849394 | Eh |
| One Electron Energy | -4632.59476379 | Eh |
| Two Electron Energy | 2022.21626985 | Eh |
| Potential Energy | -1670.70180290 | Eh |
| Kinetic Energy | 833.16471609 | Eh |
| Virial Ratio | 2.00524791 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.59579 | 13.79356 | 2.19777 |
| y | -3.95303 | 4.40893 | 0.45590 |
| z | 0.80799 | -1.12671 | -0.31872 |
| μ [Debye] | 5.76244 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -837.53708681 | Eh |
| Dispersion correction | -0.03100495 | Eh |
| Final Single Point Energy | -837.56809176 | Eh |
| CPCM Dielectric | -0.10689286 | Eh |
| Nuclear Repulsion | 1772.84140713 | Eh |
Report data
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