GENERAL INFO
| Title: | spiroxamine_CONF109_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433986 |
| 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 | 1.421987 |
| O1 | C11 | 1.419718 |
| O2 | C5 | 1.407147 |
| O2 | C12 | 1.412791 |
| N3 | C18 | 1.456091 |
| N3 | C16 | 1.450243 |
| N3 | C17 | 1.455173 |
| C4 | H22 | 1.100454 |
| C4 | C6 | 1.531762 |
| C4 | C7 | 1.531945 |
| C4 | C8 | 1.551422 |
| C5 | C10 | 1.519492 |
| C5 | C9 | 1.525169 |
| C6 | H23 | 1.091237 |
| C6 | H24 | 1.094367 |
| C6 | C9 | 1.526153 |
| C7 | C10 | 1.526026 |
| C7 | H26 | 1.091222 |
| C7 | H25 | 1.094307 |
| C8 | C13 | 1.529035 |
| C8 | C15 | 1.531941 |
| C8 | C14 | 1.532493 |
| C9 | H27 | 1.094080 |
| C9 | H28 | 1.094651 |
| C10 | H29 | 1.094505 |
| C10 | H30 | 1.093829 |
| C11 | C12 | 1.520461 |
| C11 | H31 | 1.094234 |
| C11 | C16 | 1.525310 |
| C12 | H33 | 1.096490 |
| C12 | H32 | 1.089844 |
| C13 | H34 | 1.092811 |
| C13 | H36 | 1.091784 |
| C13 | H35 | 1.091721 |
| C14 | H38 | 1.090832 |
| C14 | H39 | 1.092457 |
| C14 | H37 | 1.093206 |
| C15 | H40 | 1.092548 |
| C15 | H42 | 1.090994 |
| C15 | H41 | 1.093331 |
| C16 | H43 | 1.093023 |
| C16 | H44 | 1.101648 |
| C17 | H45 | 1.092473 |
| C17 | H46 | 1.103130 |
| C17 | C19 | 1.522843 |
| C18 | H48 | 1.102093 |
| C18 | H47 | 1.092073 |
| C18 | C20 | 1.518565 |
| C19 | H50 | 1.093950 |
| C19 | C21 | 1.520851 |
| C19 | H49 | 1.093403 |
| C20 | H51 | 1.091038 |
| C20 | H52 | 1.091150 |
| C20 | H53 | 1.091122 |
| C21 | H54 | 1.091998 |
| C21 | H56 | 1.090739 |
| C21 | H55 | 1.091995 |
Solvation input
| CPCM Dielectric | -0.01487570Eh |
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 | -912.31621672 | Eh |
| Nuclear Repulsion | 1870.79208308 | Eh |
| Electronic Energy | -2783.10829981 | Eh |
| One Electron Energy | -4955.12778668 | Eh |
| Two Electron Energy | 2172.01948687 | Eh |
| Potential Energy | -1820.11364348 | Eh |
| Kinetic Energy | 907.79742675 | Eh |
| Virial Ratio | 2.00497775 | |
| Dispersion correction | -0.028163911 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.43491 | -1.78951 | -0.35459 |
| y | -6.42215 | 6.31562 | -0.10653 |
| z | -0.87590 | 0.54751 | -0.32839 |
| μ [Debye] | 1.25793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.31621672 | Eh |
| Final Single Point Energy | -912.34438063 | |
| CPCM Dielectric | -0.0148757 | Eh |
| Nuclear Repulsion | 1870.79208308 | Eh |
| Dispersion correction | -0.028163911 | Eh |
Report data
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