GENERAL INFO
| Title: | spiroxamine_CONF792_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433855 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H35NO2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.419861 |
| O1 | C5 | 1.419902 |
| O2 | C12 | 1.412961 |
| O2 | C5 | 1.407835 |
| N3 | C16 | 1.458542 |
| N3 | C18 | 1.457346 |
| N3 | C17 | 1.457048 |
| C4 | H22 | 1.100443 |
| C4 | C6 | 1.532485 |
| C4 | C8 | 1.551746 |
| C4 | C7 | 1.532216 |
| C5 | C10 | 1.524847 |
| C5 | C9 | 1.518996 |
| C6 | H23 | 1.091241 |
| C6 | C9 | 1.526728 |
| C6 | H24 | 1.094142 |
| C7 | H25 | 1.094276 |
| C7 | H26 | 1.091288 |
| C7 | C10 | 1.526189 |
| C8 | C14 | 1.531927 |
| C8 | C13 | 1.530277 |
| C8 | C15 | 1.532296 |
| C9 | H27 | 1.093822 |
| C9 | H28 | 1.094597 |
| C10 | H30 | 1.094187 |
| C10 | H29 | 1.094586 |
| C11 | C12 | 1.522437 |
| C11 | H31 | 1.095869 |
| C11 | C16 | 1.521212 |
| C12 | H32 | 1.097010 |
| C12 | H33 | 1.089777 |
| C13 | H34 | 1.091712 |
| C13 | H36 | 1.091683 |
| C13 | H35 | 1.092912 |
| C14 | H37 | 1.093350 |
| C14 | H38 | 1.090807 |
| C14 | H39 | 1.092472 |
| C15 | H41 | 1.093127 |
| C15 | H40 | 1.092433 |
| C15 | H42 | 1.090646 |
| C16 | H43 | 1.093791 |
| C16 | H44 | 1.099072 |
| C17 | H46 | 1.103416 |
| C17 | C19 | 1.521815 |
| C17 | H45 | 1.093492 |
| C18 | H47 | 1.103586 |
| C18 | H48 | 1.092633 |
| C18 | C20 | 1.517840 |
| C19 | H50 | 1.093223 |
| C19 | C21 | 1.521554 |
| C19 | H49 | 1.093528 |
| C20 | H53 | 1.090765 |
| C20 | H52 | 1.091027 |
| C20 | H51 | 1.091334 |
| C21 | H54 | 1.091921 |
| C21 | H56 | 1.090726 |
| C21 | H55 | 1.091981 |
Solvation input
| CPCM Dielectric | -0.01554682Eh |
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 | -912.31473328 | Eh |
| Nuclear Repulsion | 1879.48202246 | Eh |
| Electronic Energy | -2791.79675575 | Eh |
| One Electron Energy | -4972.38297976 | Eh |
| Two Electron Energy | 2180.58622401 | Eh |
| Potential Energy | -1820.10057333 | Eh |
| Kinetic Energy | 907.78584005 | Eh |
| Virial Ratio | 2.00498894 | |
| Dispersion correction | -0.028279695 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.79340 | -3.24322 | -0.44982 |
| y | -10.57159 | 9.89309 | -0.67850 |
| z | 0.10648 | 0.06766 | 0.17415 |
| μ [Debye] | 2.11600 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.31473328 | Eh |
| Final Single Point Energy | -912.34301298 | |
| CPCM Dielectric | -0.01554682 | Eh |
| Nuclear Repulsion | 1879.48202246 | Eh |
| Dispersion correction | -0.028279695 | Eh |
Report data
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