GENERAL INFO
| Title: | spiroxamine_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433899 |
| 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 | 1.419845 |
| O1 | C5 | 1.419795 |
| O2 | C12 | 1.411373 |
| O2 | C5 | 1.407699 |
| N3 | C18 | 1.452347 |
| N3 | C16 | 1.447826 |
| N3 | C17 | 1.454290 |
| C4 | H22 | 1.100406 |
| C4 | C7 | 1.531699 |
| C4 | C6 | 1.532159 |
| C4 | C8 | 1.552702 |
| C5 | C10 | 1.524954 |
| C5 | C9 | 1.517581 |
| C6 | H23 | 1.090927 |
| C6 | C9 | 1.527539 |
| C6 | H24 | 1.094386 |
| C7 | H26 | 1.091455 |
| C7 | C10 | 1.525064 |
| C7 | H25 | 1.094033 |
| C8 | C13 | 1.530295 |
| C8 | C15 | 1.531868 |
| C8 | C14 | 1.531643 |
| C9 | H27 | 1.093661 |
| C9 | H28 | 1.094429 |
| C10 | H30 | 1.094158 |
| C10 | H29 | 1.094625 |
| C11 | H31 | 1.097259 |
| C11 | C12 | 1.523922 |
| C11 | C16 | 1.520329 |
| C12 | H32 | 1.098536 |
| C12 | H33 | 1.090434 |
| C13 | H34 | 1.091547 |
| C13 | H35 | 1.091858 |
| C13 | H36 | 1.092670 |
| C14 | H37 | 1.090981 |
| C14 | H38 | 1.092659 |
| C14 | H39 | 1.093291 |
| C15 | H42 | 1.093145 |
| C15 | H40 | 1.090899 |
| C15 | H41 | 1.092552 |
| C16 | H44 | 1.101620 |
| C16 | H43 | 1.094767 |
| C17 | H46 | 1.100155 |
| C17 | H45 | 1.089693 |
| C17 | C19 | 1.524981 |
| C18 | H47 | 1.094002 |
| C18 | H48 | 1.093164 |
| C18 | C20 | 1.526379 |
| C19 | H49 | 1.094227 |
| C19 | C21 | 1.520861 |
| C19 | H50 | 1.093795 |
| C20 | H52 | 1.091652 |
| C20 | H53 | 1.091266 |
| C20 | H51 | 1.091611 |
| C21 | H56 | 1.091358 |
| C21 | H54 | 1.092589 |
| C21 | H55 | 1.089961 |
Solvation input
| CPCM Dielectric | -0.01508170Eh |
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 | -912.31278995 | Eh |
| Nuclear Repulsion | 1930.49907621 | Eh |
| Electronic Energy | -2842.81186616 | Eh |
| One Electron Energy | -5074.75042405 | Eh |
| Two Electron Energy | 2231.93855788 | Eh |
| Potential Energy | -1820.10481125 | Eh |
| Kinetic Energy | 907.79202130 | Eh |
| Virial Ratio | 2.00497996 | |
| Dispersion correction | -0.030052938 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.29101 | -3.73604 | -0.44503 |
| y | -15.86824 | 15.76991 | -0.09832 |
| z | 1.63011 | -0.85261 | 0.77750 |
| μ [Debye] | 2.29076 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.31278995 | Eh |
| Final Single Point Energy | -912.34284289 | |
| CPCM Dielectric | -0.0150817 | Eh |
| Nuclear Repulsion | 1930.49907621 | Eh |
| Dispersion correction | -0.030052938 | Eh |
Report data
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