GENERAL INFO
| Title: | spiroxamine_CONF667_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433873 |
| 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 | 1.419236 |
| O1 | C11 | 1.418459 |
| O2 | C12 | 1.412166 |
| O2 | C5 | 1.409966 |
| N3 | C17 | 1.455396 |
| N3 | C16 | 1.454124 |
| N3 | C18 | 1.457839 |
| C4 | C7 | 1.531235 |
| C4 | H22 | 1.100370 |
| C4 | C6 | 1.531568 |
| C4 | C8 | 1.552102 |
| C5 | C10 | 1.524963 |
| C5 | C9 | 1.519895 |
| C6 | H23 | 1.091012 |
| C6 | C9 | 1.526035 |
| C6 | H24 | 1.094570 |
| C7 | C10 | 1.525868 |
| C7 | H25 | 1.093581 |
| C7 | H26 | 1.091425 |
| C8 | C13 | 1.532113 |
| C8 | C14 | 1.530720 |
| C8 | C15 | 1.532102 |
| C9 | H27 | 1.093790 |
| C9 | H28 | 1.094778 |
| C10 | H29 | 1.094430 |
| C10 | H30 | 1.094192 |
| C11 | C12 | 1.520811 |
| C11 | H31 | 1.099067 |
| C11 | C16 | 1.520859 |
| C12 | H33 | 1.090609 |
| C12 | H32 | 1.095021 |
| C13 | H35 | 1.093257 |
| C13 | H34 | 1.092656 |
| C13 | H36 | 1.090945 |
| C14 | H37 | 1.092777 |
| C14 | H38 | 1.091882 |
| C14 | H39 | 1.091555 |
| C15 | H40 | 1.092548 |
| C15 | H41 | 1.091010 |
| C15 | H42 | 1.093359 |
| C16 | H43 | 1.093730 |
| C16 | H44 | 1.097979 |
| C17 | H46 | 1.103292 |
| C17 | C19 | 1.520912 |
| C17 | H45 | 1.092403 |
| C18 | H47 | 1.091973 |
| C18 | C20 | 1.518381 |
| C18 | H48 | 1.102256 |
| C19 | C21 | 1.520570 |
| C19 | H50 | 1.093165 |
| C19 | H49 | 1.093306 |
| C20 | H51 | 1.090829 |
| C20 | H53 | 1.091010 |
| C20 | H52 | 1.091264 |
| C21 | H56 | 1.092213 |
| C21 | H54 | 1.090845 |
| C21 | H55 | 1.091965 |
Solvation input
| CPCM Dielectric | -0.01648534Eh |
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 | -912.31385065 | Eh |
| Nuclear Repulsion | 1948.95680103 | Eh |
| Electronic Energy | -2861.27065168 | Eh |
| One Electron Energy | -5111.93630444 | Eh |
| Two Electron Energy | 2250.66565276 | Eh |
| Potential Energy | -1820.10263903 | Eh |
| Kinetic Energy | 907.78878838 | Eh |
| Virial Ratio | 2.00498471 | |
| Dispersion correction | -0.030815884 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.85169 | -4.73174 | -0.88005 |
| y | -16.85481 | 16.66877 | -0.18604 |
| z | 1.91749 | -2.11995 | -0.20246 |
| μ [Debye] | 2.34354 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.31385065 | Eh |
| Final Single Point Energy | -912.34466654 | |
| CPCM Dielectric | -0.01648534 | Eh |
| Nuclear Repulsion | 1948.95680103 | Eh |
| Dispersion correction | -0.030815884 | Eh |
Report data
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