GENERAL INFO
| Title: | spiroxamine_CONF190_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434120 |
| 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 | 1.413906 |
| O1 | C5 | 1.415116 |
| O2 | C12 | 1.400236 |
| O2 | C5 | 1.402223 |
| N3 | C16 | 1.443646 |
| N3 | C18 | 1.454484 |
| N3 | C17 | 1.451038 |
| C4 | C7 | 1.532034 |
| C4 | H22 | 1.100828 |
| C4 | C6 | 1.532796 |
| C4 | C8 | 1.552412 |
| C5 | C10 | 1.528531 |
| C5 | C9 | 1.517525 |
| C6 | H23 | 1.091021 |
| C6 | C9 | 1.525646 |
| C6 | H24 | 1.093478 |
| C7 | H26 | 1.091287 |
| C7 | C10 | 1.525557 |
| C7 | H25 | 1.092837 |
| C8 | C14 | 1.532966 |
| C8 | C15 | 1.530924 |
| C8 | C13 | 1.532529 |
| C9 | H28 | 1.094252 |
| C9 | H27 | 1.092345 |
| C10 | H30 | 1.094298 |
| C10 | H29 | 1.094418 |
| C11 | H31 | 1.096769 |
| C11 | C12 | 1.533986 |
| C11 | C16 | 1.520366 |
| C12 | H33 | 1.090842 |
| C12 | H32 | 1.100175 |
| C13 | H35 | 1.090170 |
| C13 | H34 | 1.091686 |
| C13 | H36 | 1.092581 |
| C14 | H37 | 1.092527 |
| C14 | H38 | 1.091747 |
| C14 | H39 | 1.090233 |
| C15 | H40 | 1.090943 |
| C15 | H41 | 1.091965 |
| C15 | H42 | 1.090922 |
| C16 | H44 | 1.105004 |
| C16 | H43 | 1.096073 |
| C17 | C19 | 1.523546 |
| C17 | H45 | 1.103103 |
| C17 | H46 | 1.094933 |
| C18 | H48 | 1.089094 |
| C18 | H47 | 1.092510 |
| C18 | C20 | 1.527712 |
| C19 | H49 | 1.093212 |
| C19 | H50 | 1.093304 |
| C19 | C21 | 1.521249 |
| C20 | H52 | 1.091037 |
| C20 | H51 | 1.090119 |
| C20 | H53 | 1.090756 |
| C21 | H56 | 1.089147 |
| C21 | H55 | 1.090156 |
| C21 | H54 | 1.091348 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29511618 | Eh |
| Nuclear Repulsion | 1927.12009071 | Eh |
| Electronic Energy | -2839.41520689 | Eh |
| One Electron Energy | -5067.21687997 | Eh |
| Two Electron Energy | 2227.80167308 | Eh |
| Potential Energy | -1820.12569332 | Eh |
| Kinetic Energy | 907.83057714 | Eh |
| Virial Ratio | 2.00491781 | |
| Dispersion correction | -0.030594229 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.97854 | -3.11232 | -0.13378 |
| y | -17.09930 | 16.89719 | -0.20212 |
| z | 0.61066 | -0.22365 | 0.38701 |
| μ [Debye] | 1.16070 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29511618 | Eh |
| Final Single Point Energy | -912.32571041 | |
| Nuclear Repulsion | 1927.12009071 | Eh |
| Dispersion correction | -0.030594229 | Eh |
Report data
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