GENERAL INFO
| Title: | spiroxamine_CONF640_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433722 |
| 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 | 1.421470 |
| O1 | C5 | 1.412765 |
| O2 | C12 | 1.416495 |
| O2 | C5 | 1.418970 |
| N3 | C17 | 1.455618 |
| N3 | C16 | 1.449854 |
| N3 | C18 | 1.458739 |
| C4 | H22 | 1.100158 |
| C4 | C6 | 1.532524 |
| C4 | C7 | 1.532730 |
| C4 | C8 | 1.552690 |
| C5 | C10 | 1.519758 |
| C5 | C9 | 1.523220 |
| C6 | H23 | 1.091031 |
| C6 | C9 | 1.526157 |
| C6 | H24 | 1.093678 |
| C7 | H26 | 1.090772 |
| C7 | H25 | 1.093931 |
| C7 | C10 | 1.525619 |
| C8 | C13 | 1.531775 |
| C8 | C15 | 1.530013 |
| C8 | C14 | 1.531807 |
| C9 | H27 | 1.094152 |
| C9 | H28 | 1.094249 |
| C10 | H29 | 1.093974 |
| C10 | H30 | 1.093659 |
| C11 | H31 | 1.098489 |
| C11 | C12 | 1.519550 |
| C11 | C16 | 1.529799 |
| C12 | H32 | 1.097085 |
| C12 | H33 | 1.090427 |
| C13 | H34 | 1.092827 |
| C13 | H36 | 1.090526 |
| C13 | H35 | 1.092295 |
| C14 | H39 | 1.090584 |
| C14 | H38 | 1.092168 |
| C14 | H37 | 1.092848 |
| C15 | H41 | 1.091428 |
| C15 | H42 | 1.091173 |
| C15 | H40 | 1.092365 |
| C16 | H43 | 1.092261 |
| C16 | H44 | 1.092004 |
| C17 | H45 | 1.102460 |
| C17 | C19 | 1.520900 |
| C17 | H46 | 1.094065 |
| C18 | H47 | 1.092877 |
| C18 | C20 | 1.516858 |
| C18 | H48 | 1.101100 |
| C19 | H49 | 1.092161 |
| C19 | H50 | 1.092744 |
| C19 | C21 | 1.522098 |
| C20 | H51 | 1.090555 |
| C20 | H53 | 1.090293 |
| C20 | H52 | 1.090120 |
| C21 | H54 | 1.091465 |
| C21 | H56 | 1.091491 |
| C21 | H55 | 1.089974 |
Solvation input
| CPCM Dielectric | -0.02015295Eh |
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 | -912.30369382 | Eh |
| Nuclear Repulsion | 1884.05345501 | Eh |
| Electronic Energy | -2796.35714883 | Eh |
| One Electron Energy | -4981.31502308 | Eh |
| Two Electron Energy | 2184.95787425 | Eh |
| Potential Energy | -1820.10418745 | Eh |
| Kinetic Energy | 907.80049362 | Eh |
| Virial Ratio | 2.00496056 | |
| Dispersion correction | -0.028579416 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.83602 | -3.19129 | -0.35527 |
| y | -5.73884 | 5.97641 | 0.23757 |
| z | -3.24605 | 2.92619 | -0.31986 |
| μ [Debye] | 1.35687 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.30369382 | Eh |
| Final Single Point Energy | -912.33227324 | |
| CPCM Dielectric | -0.02015295 | Eh |
| Nuclear Repulsion | 1884.05345501 | Eh |
| Dispersion correction | -0.028579416 | Eh |
Report data
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