GENERAL INFO
| Title: | spiroxamine_CONF111_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433823 |
| 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 | C5 | 1.422841 |
| O1 | C11 | 1.421816 |
| O2 | C5 | 1.409954 |
| O2 | C12 | 1.414382 |
| N3 | C18 | 1.458303 |
| N3 | C16 | 1.453264 |
| N3 | C17 | 1.457629 |
| C4 | H22 | 1.100296 |
| C4 | C6 | 1.531400 |
| C4 | C7 | 1.531434 |
| C4 | C8 | 1.550153 |
| C5 | C10 | 1.519418 |
| C5 | C9 | 1.525083 |
| C6 | H23 | 1.090879 |
| C6 | H24 | 1.094292 |
| C6 | C9 | 1.526406 |
| C7 | C10 | 1.525791 |
| C7 | H26 | 1.090889 |
| C7 | H25 | 1.094224 |
| C8 | C13 | 1.528764 |
| C8 | C15 | 1.531920 |
| C8 | C14 | 1.532192 |
| C9 | H27 | 1.093773 |
| C9 | H28 | 1.094166 |
| C10 | H29 | 1.094149 |
| C10 | H30 | 1.093551 |
| C11 | C12 | 1.520587 |
| C11 | H31 | 1.093749 |
| C11 | C16 | 1.523979 |
| C12 | H32 | 1.089442 |
| C12 | H33 | 1.095656 |
| C13 | H35 | 1.092484 |
| C13 | H34 | 1.091548 |
| C13 | H36 | 1.091458 |
| C14 | H38 | 1.090621 |
| C14 | H39 | 1.092142 |
| C14 | H37 | 1.092916 |
| C15 | H40 | 1.092168 |
| C15 | H42 | 1.090706 |
| C15 | H41 | 1.092983 |
| C16 | H43 | 1.092647 |
| C16 | H44 | 1.101039 |
| C17 | H45 | 1.091721 |
| C17 | H46 | 1.102616 |
| C17 | C19 | 1.522205 |
| C18 | H48 | 1.101771 |
| C18 | H47 | 1.091750 |
| C18 | C20 | 1.517765 |
| C19 | H50 | 1.093576 |
| C19 | C21 | 1.521028 |
| C19 | H49 | 1.092810 |
| C20 | H53 | 1.090203 |
| C20 | H51 | 1.090438 |
| C20 | H52 | 1.090467 |
| C21 | H54 | 1.091540 |
| C21 | H56 | 1.090280 |
| C21 | H55 | 1.091555 |
Solvation input
| CPCM Dielectric | -0.01831359Eh |
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 | -912.30436845 | Eh |
| Nuclear Repulsion | 1868.41728491 | Eh |
| Electronic Energy | -2780.72165336 | Eh |
| One Electron Energy | -4950.46971197 | Eh |
| Two Electron Energy | 2169.74805861 | Eh |
| Potential Energy | -1820.11613036 | Eh |
| Kinetic Energy | 907.81176191 | Eh |
| Virial Ratio | 2.00494883 | |
| Dispersion correction | -0.027998495 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.39738 | -1.73565 | -0.33826 |
| y | -6.81421 | 6.70065 | -0.11356 |
| z | -1.07903 | 0.74670 | -0.33233 |
| μ [Debye] | 1.23940 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.30436845 | Eh |
| Final Single Point Energy | -912.33236694 | |
| CPCM Dielectric | -0.01831359 | Eh |
| Nuclear Repulsion | 1868.41728491 | Eh |
| Dispersion correction | -0.027998495 | Eh |
Report data
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