GENERAL INFO
| Title: | spiroxamine_CONF274_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433790 |
| 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 | 1.420771 |
| O1 | C5 | 1.422925 |
| O2 | C12 | 1.415555 |
| O2 | C5 | 1.411499 |
| N3 | C18 | 1.456352 |
| N3 | C17 | 1.464706 |
| N3 | C16 | 1.450065 |
| C4 | C7 | 1.531218 |
| C4 | H22 | 1.100264 |
| C4 | C6 | 1.531785 |
| C4 | C8 | 1.551159 |
| C5 | C10 | 1.520141 |
| C5 | C9 | 1.524628 |
| C6 | H23 | 1.091071 |
| C6 | C9 | 1.526829 |
| C6 | H24 | 1.094135 |
| C7 | C10 | 1.526051 |
| C7 | H26 | 1.090643 |
| C7 | H25 | 1.094360 |
| C8 | C15 | 1.532130 |
| C8 | C13 | 1.529405 |
| C8 | C14 | 1.531729 |
| C9 | H28 | 1.094091 |
| C9 | H27 | 1.093889 |
| C10 | H30 | 1.093537 |
| C10 | H29 | 1.094306 |
| C11 | C12 | 1.519197 |
| C11 | H31 | 1.093231 |
| C11 | C16 | 1.526524 |
| C12 | H32 | 1.088752 |
| C12 | H33 | 1.095915 |
| C13 | H36 | 1.092556 |
| C13 | H35 | 1.091343 |
| C13 | H34 | 1.091547 |
| C14 | H38 | 1.090734 |
| C14 | H39 | 1.092232 |
| C14 | H37 | 1.092884 |
| C15 | H41 | 1.090763 |
| C15 | H42 | 1.092108 |
| C15 | H40 | 1.092932 |
| C16 | H44 | 1.102568 |
| C16 | H43 | 1.094139 |
| C17 | H45 | 1.096352 |
| C17 | H46 | 1.095472 |
| C17 | C19 | 1.522324 |
| C18 | H48 | 1.092319 |
| C18 | C20 | 1.517693 |
| C18 | H47 | 1.101962 |
| C19 | H49 | 1.094345 |
| C19 | C21 | 1.520412 |
| C19 | H50 | 1.093413 |
| C20 | H52 | 1.090493 |
| C20 | H53 | 1.090520 |
| C20 | H51 | 1.090780 |
| C21 | H54 | 1.090328 |
| C21 | H55 | 1.091821 |
| C21 | H56 | 1.091764 |
Solvation input
| CPCM Dielectric | -0.01867489Eh |
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 | -912.30243709 | Eh |
| Nuclear Repulsion | 1866.89113936 | Eh |
| Electronic Energy | -2779.19357645 | Eh |
| One Electron Energy | -4947.33887187 | Eh |
| Two Electron Energy | 2168.14529542 | Eh |
| Potential Energy | -1820.09894896 | Eh |
| Kinetic Energy | 907.79651187 | Eh |
| Virial Ratio | 2.00496359 | |
| Dispersion correction | -0.028264102 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.74845 | -1.08215 | -0.33370 |
| y | -8.62937 | 8.19398 | -0.43539 |
| z | 0.72980 | -0.79122 | -0.06142 |
| μ [Debye] | 1.40305 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.30243709 | Eh |
| Final Single Point Energy | -912.33070119 | |
| CPCM Dielectric | -0.01867489 | Eh |
| Nuclear Repulsion | 1866.89113936 | Eh |
| Dispersion correction | -0.028264102 | Eh |
Report data
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