GENERAL INFO
| Title: | spiroxamine_CONF359_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434075 |
| 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 | 1.411569 |
| O1 | C5 | 1.418276 |
| O2 | C12 | 1.405831 |
| O2 | C5 | 1.401165 |
| N3 | C16 | 1.449927 |
| N3 | C17 | 1.453623 |
| N3 | C18 | 1.452512 |
| C4 | H22 | 1.101118 |
| C4 | C6 | 1.532638 |
| C4 | C8 | 1.551335 |
| C4 | C7 | 1.532071 |
| C5 | C10 | 1.529334 |
| C5 | C9 | 1.518255 |
| C6 | H23 | 1.090969 |
| C6 | C9 | 1.526815 |
| C6 | H24 | 1.093316 |
| C7 | H26 | 1.091310 |
| C7 | H25 | 1.093815 |
| C7 | C10 | 1.525136 |
| C8 | C14 | 1.532944 |
| C8 | C15 | 1.530024 |
| C8 | C13 | 1.532632 |
| C9 | H28 | 1.094323 |
| C9 | H27 | 1.092444 |
| C10 | H30 | 1.094250 |
| C10 | H29 | 1.094567 |
| C11 | C12 | 1.530008 |
| C11 | H31 | 1.097819 |
| C11 | C16 | 1.521103 |
| C12 | H32 | 1.098665 |
| C12 | H33 | 1.089659 |
| C13 | H35 | 1.090262 |
| C13 | H36 | 1.092642 |
| C13 | H34 | 1.091903 |
| C14 | H38 | 1.092542 |
| C14 | H37 | 1.090061 |
| C14 | H39 | 1.091786 |
| C15 | H40 | 1.092067 |
| C15 | H42 | 1.090876 |
| C15 | H41 | 1.090908 |
| C16 | H43 | 1.092322 |
| C16 | H44 | 1.101530 |
| C17 | H45 | 1.093162 |
| C17 | H46 | 1.103633 |
| C17 | C19 | 1.523025 |
| C18 | H48 | 1.103160 |
| C18 | H47 | 1.091801 |
| C18 | C20 | 1.519349 |
| C19 | C21 | 1.521298 |
| C19 | H49 | 1.092542 |
| C19 | H50 | 1.093391 |
| C20 | H52 | 1.090479 |
| C20 | H51 | 1.090143 |
| C20 | H53 | 1.089513 |
| C21 | H54 | 1.091517 |
| C21 | H55 | 1.089684 |
| C21 | H56 | 1.091262 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29627029 | Eh |
| Nuclear Repulsion | 1875.42468756 | Eh |
| Electronic Energy | -2787.72095784 | Eh |
| One Electron Energy | -4963.79751055 | Eh |
| Two Electron Energy | 2176.07655271 | Eh |
| Potential Energy | -1820.12926275 | Eh |
| Kinetic Energy | 907.83299246 | Eh |
| Virial Ratio | 2.00491641 | |
| Dispersion correction | -0.028496910 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.16467 | -1.61783 | -0.45316 |
| y | -9.19504 | 8.75229 | -0.44275 |
| z | 2.42524 | -2.21587 | 0.20936 |
| μ [Debye] | 1.69599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29627029 | Eh |
| Final Single Point Energy | -912.3247672 | |
| Nuclear Repulsion | 1875.42468756 | Eh |
| Dispersion correction | -0.028496910 | Eh |
Report data
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