GENERAL INFO
| Title: | spiroxamine_CONF835_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433995 |
| 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 | 1.406040 |
| O1 | C5 | 1.416030 |
| O2 | C12 | 1.404241 |
| O2 | C5 | 1.405757 |
| N3 | C16 | 1.442171 |
| N3 | C18 | 1.449327 |
| N3 | C17 | 1.449131 |
| C4 | C7 | 1.532825 |
| C4 | H22 | 1.101043 |
| C4 | C6 | 1.532588 |
| C4 | C8 | 1.551731 |
| C5 | C10 | 1.519137 |
| C5 | C9 | 1.525778 |
| C6 | H23 | 1.091296 |
| C6 | C9 | 1.525698 |
| C6 | H24 | 1.092930 |
| C7 | H26 | 1.091110 |
| C7 | C10 | 1.525633 |
| C7 | H25 | 1.093589 |
| C8 | C15 | 1.532050 |
| C8 | C13 | 1.530499 |
| C8 | C14 | 1.533250 |
| C9 | H28 | 1.094468 |
| C9 | H27 | 1.093921 |
| C10 | H30 | 1.092482 |
| C10 | H29 | 1.094453 |
| C11 | C12 | 1.527560 |
| C11 | H31 | 1.095523 |
| C11 | C16 | 1.526754 |
| C12 | H32 | 1.092271 |
| C12 | H33 | 1.097798 |
| C13 | H36 | 1.090895 |
| C13 | H34 | 1.090669 |
| C13 | H35 | 1.092059 |
| C14 | H37 | 1.090075 |
| C14 | H38 | 1.091761 |
| C14 | H39 | 1.092453 |
| C15 | H41 | 1.092527 |
| C15 | H40 | 1.091828 |
| C15 | H42 | 1.090179 |
| C16 | H44 | 1.092847 |
| C16 | H43 | 1.105517 |
| C17 | H45 | 1.104167 |
| C17 | C19 | 1.523155 |
| C17 | H46 | 1.093295 |
| C18 | H48 | 1.091816 |
| C18 | C20 | 1.519889 |
| C18 | H47 | 1.103572 |
| C19 | H50 | 1.092113 |
| C19 | C21 | 1.521381 |
| C19 | H49 | 1.093540 |
| C20 | H52 | 1.090599 |
| C20 | H53 | 1.089532 |
| C20 | H51 | 1.090472 |
| C21 | H54 | 1.091561 |
| C21 | H55 | 1.091385 |
| C21 | H56 | 1.089768 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29346224 | Eh |
| Nuclear Repulsion | 1929.65913925 | Eh |
| Electronic Energy | -2841.95260149 | Eh |
| One Electron Energy | -5072.55715298 | Eh |
| Two Electron Energy | 2230.60455149 | Eh |
| Potential Energy | -1820.13553065 | Eh |
| Kinetic Energy | 907.84206841 | Eh |
| Virial Ratio | 2.00490327 | |
| Dispersion correction | -0.029436816 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.66349 | -4.06758 | -0.40409 |
| y | -15.59258 | 15.59725 | 0.00467 |
| z | 0.71777 | -0.93086 | -0.21308 |
| μ [Debye] | 1.16123 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29346224 | Eh |
| Final Single Point Energy | -912.32289905 | |
| Nuclear Repulsion | 1929.65913925 | Eh |
| Dispersion correction | -0.029436816 | Eh |
Report data
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