GENERAL INFO
| Title: | spiroxamine_CONF475_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433754 |
| 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 | 1.412027 |
| O1 | C11 | 1.422509 |
| O2 | C5 | 1.409396 |
| O2 | C12 | 1.415763 |
| N3 | C17 | 1.459233 |
| N3 | C16 | 1.450129 |
| N3 | C18 | 1.456589 |
| C4 | C7 | 1.531848 |
| C4 | C6 | 1.532209 |
| C4 | H22 | 1.100174 |
| C4 | C8 | 1.551614 |
| C5 | C10 | 1.516187 |
| C5 | C9 | 1.526128 |
| C6 | H23 | 1.091168 |
| C6 | C9 | 1.525556 |
| C6 | H24 | 1.093921 |
| C7 | H26 | 1.090639 |
| C7 | C10 | 1.526176 |
| C7 | H25 | 1.094147 |
| C8 | C14 | 1.529832 |
| C8 | C15 | 1.531664 |
| C8 | C13 | 1.531901 |
| C9 | H28 | 1.094264 |
| C9 | H27 | 1.094354 |
| C10 | H30 | 1.093186 |
| C10 | H29 | 1.093836 |
| C11 | C12 | 1.541174 |
| C11 | C16 | 1.533566 |
| C11 | H31 | 1.096198 |
| C12 | H33 | 1.094669 |
| C12 | H32 | 1.089978 |
| C13 | H36 | 1.090717 |
| C13 | H34 | 1.092241 |
| C13 | H35 | 1.093008 |
| C14 | H39 | 1.091651 |
| C14 | H37 | 1.092476 |
| C14 | H38 | 1.091151 |
| C15 | H42 | 1.090609 |
| C15 | H41 | 1.092290 |
| C15 | H40 | 1.092803 |
| C16 | H44 | 1.092837 |
| C16 | H43 | 1.094165 |
| C17 | H46 | 1.093132 |
| C17 | C19 | 1.523011 |
| C17 | H45 | 1.101310 |
| C18 | H48 | 1.091273 |
| C18 | H47 | 1.102190 |
| C18 | C20 | 1.518034 |
| C19 | H50 | 1.092720 |
| C19 | C21 | 1.520753 |
| C19 | H49 | 1.093181 |
| C20 | H53 | 1.090237 |
| C20 | H51 | 1.090376 |
| C20 | H52 | 1.090462 |
| C21 | H56 | 1.091566 |
| C21 | H54 | 1.090300 |
| C21 | H55 | 1.091810 |
Solvation input
| CPCM Dielectric | -0.02105454Eh |
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 | -912.30287837 | Eh |
| Nuclear Repulsion | 1868.11206450 | Eh |
| Electronic Energy | -2780.41494286 | Eh |
| One Electron Energy | -4949.50026943 | Eh |
| Two Electron Energy | 2169.08532657 | Eh |
| Potential Energy | -1820.10225045 | Eh |
| Kinetic Energy | 907.79937208 | Eh |
| Virial Ratio | 2.00496090 | |
| Dispersion correction | -0.027999817 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.37848 | -2.50932 | -0.13084 |
| y | -10.58878 | 10.44670 | -0.14207 |
| z | -3.19410 | 2.16327 | -1.03082 |
| μ [Debye] | 2.66574 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.30287837 | Eh |
| Final Single Point Energy | -912.33087819 | |
| CPCM Dielectric | -0.02105454 | Eh |
| Nuclear Repulsion | 1868.1120645 | Eh |
| Dispersion correction | -0.027999817 | Eh |
Report data
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