GENERAL INFO
| Title: | spiroxamine_CONF353_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434078 |
| 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 | 1.413770 |
| O1 | C11 | 1.413895 |
| O2 | C5 | 1.401877 |
| O2 | C12 | 1.402747 |
| N3 | C18 | 1.453365 |
| N3 | C17 | 1.447672 |
| N3 | C16 | 1.443154 |
| C4 | H22 | 1.100979 |
| C4 | C6 | 1.532315 |
| C4 | C8 | 1.551541 |
| C4 | C7 | 1.532369 |
| C5 | C9 | 1.527733 |
| C5 | C10 | 1.518351 |
| C6 | C9 | 1.526538 |
| C6 | H23 | 1.091023 |
| C6 | H24 | 1.093589 |
| C7 | H26 | 1.091139 |
| C7 | H25 | 1.093783 |
| C7 | C10 | 1.524614 |
| C8 | C14 | 1.532658 |
| C8 | C13 | 1.530133 |
| C8 | C15 | 1.532772 |
| C9 | H28 | 1.094512 |
| C9 | H27 | 1.094327 |
| C10 | H29 | 1.094229 |
| C10 | H30 | 1.092729 |
| C11 | H31 | 1.096800 |
| C11 | C12 | 1.536945 |
| C11 | C16 | 1.529195 |
| C12 | H32 | 1.092736 |
| C12 | H33 | 1.097081 |
| C13 | H36 | 1.090952 |
| C13 | H35 | 1.090829 |
| C13 | H34 | 1.091970 |
| C14 | H39 | 1.092597 |
| C14 | H37 | 1.090155 |
| C14 | H38 | 1.091768 |
| C15 | H41 | 1.091766 |
| C15 | H40 | 1.090156 |
| C15 | H42 | 1.092524 |
| C16 | H43 | 1.095256 |
| C16 | H44 | 1.093785 |
| C17 | H45 | 1.103543 |
| C17 | H46 | 1.094408 |
| C17 | C19 | 1.525308 |
| C18 | C20 | 1.518193 |
| C18 | H48 | 1.099172 |
| C18 | H47 | 1.094018 |
| C19 | H49 | 1.093212 |
| C19 | H50 | 1.093881 |
| C19 | C21 | 1.521272 |
| C20 | H52 | 1.088612 |
| C20 | H51 | 1.089734 |
| C20 | H53 | 1.090054 |
| C21 | H55 | 1.091226 |
| C21 | H54 | 1.089242 |
| C21 | H56 | 1.090233 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29375056 | Eh |
| Nuclear Repulsion | 1929.66192489 | Eh |
| Electronic Energy | -2841.95567545 | Eh |
| One Electron Energy | -5072.34849915 | Eh |
| Two Electron Energy | 2230.39282370 | Eh |
| Potential Energy | -1820.12600288 | Eh |
| Kinetic Energy | 907.83225232 | Eh |
| Virial Ratio | 2.00491445 | |
| Dispersion correction | -0.030412596 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.66698 | -3.68747 | -0.02049 |
| y | -11.00752 | 11.15350 | 0.14598 |
| z | -3.92427 | 3.49719 | -0.42708 |
| μ [Debye] | 1.14840 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29375056 | Eh |
| Final Single Point Energy | -912.32416316 | |
| Nuclear Repulsion | 1929.66192489 | Eh |
| Dispersion correction | -0.030412596 | Eh |
Report data
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