GENERAL INFO
| Title: | dodemorph_trans_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438038 |
| 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 | 1.419141 |
| O1 | C9 | 1.419465 |
| N2 | C6 | 1.445284 |
| N2 | C3 | 1.460518 |
| N2 | C7 | 1.445641 |
| C3 | H21 | 1.094873 |
| C3 | C4 | 1.536365 |
| C3 | C5 | 1.543493 |
| C4 | H23 | 1.094892 |
| C4 | H22 | 1.094591 |
| C4 | C10 | 1.528360 |
| C5 | H25 | 1.094446 |
| C5 | H24 | 1.093290 |
| C5 | C11 | 1.532177 |
| C6 | H26 | 1.093374 |
| C6 | C8 | 1.522754 |
| C6 | H27 | 1.104452 |
| C7 | C9 | 1.524589 |
| C7 | H29 | 1.091427 |
| C7 | H28 | 1.103574 |
| C8 | C19 | 1.513193 |
| C8 | H30 | 1.099276 |
| C9 | C20 | 1.521757 |
| C9 | H31 | 1.094134 |
| C10 | H33 | 1.093286 |
| C10 | H32 | 1.094660 |
| C10 | C12 | 1.526008 |
| C11 | H34 | 1.095490 |
| C11 | C13 | 1.528681 |
| C11 | H35 | 1.092619 |
| C12 | H36 | 1.093709 |
| C12 | H37 | 1.094695 |
| C12 | C14 | 1.529052 |
| C13 | H38 | 1.094730 |
| C13 | H39 | 1.093898 |
| C13 | C15 | 1.526694 |
| C14 | C16 | 1.529014 |
| C14 | H40 | 1.095097 |
| C14 | H41 | 1.095144 |
| C15 | H43 | 1.094677 |
| C15 | H42 | 1.093835 |
| C15 | C17 | 1.530090 |
| C16 | H44 | 1.093695 |
| C16 | H45 | 1.093232 |
| C16 | C18 | 1.533122 |
| C17 | H46 | 1.094978 |
| C17 | H47 | 1.095007 |
| C17 | C18 | 1.529154 |
| C18 | H48 | 1.093657 |
| C18 | H49 | 1.093090 |
| C19 | H50 | 1.091797 |
| C19 | H52 | 1.091057 |
| C19 | H51 | 1.090733 |
| C20 | H53 | 1.091231 |
| C20 | H54 | 1.089684 |
| C20 | H55 | 1.091422 |
Solvation input
| CPCM Dielectric | -0.01223998Eh |
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 | -837.07601500 | Eh |
| Nuclear Repulsion | 1761.37886560 | Eh |
| Electronic Energy | -2598.45488060 | Eh |
| One Electron Energy | -4632.85824543 | Eh |
| Two Electron Energy | 2034.40336483 | Eh |
| Potential Energy | -1669.87723810 | Eh |
| Kinetic Energy | 832.80122310 | Eh |
| Virial Ratio | 2.00513303 | |
| Dispersion correction | -0.030503840 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.89005 | 12.02462 | -0.86543 |
| y | -0.31530 | 0.20593 | -0.10937 |
| z | 0.67794 | -0.84322 | -0.16528 |
| μ [Debye] | 2.25669 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -837.076015 | Eh |
| Final Single Point Energy | -837.10651884 | |
| CPCM Dielectric | -0.01223998 | Eh |
| Nuclear Repulsion | 1761.3788656 | Eh |
| Dispersion correction | -0.030503840 | Eh |
Report data
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