GENERAL INFO
| Title: | spiroxamine_CONF105_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434154 |
| 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 | 1.411433 |
| O1 | C5 | 1.417029 |
| O2 | C12 | 1.404468 |
| O2 | C5 | 1.404827 |
| N3 | C16 | 1.445193 |
| N3 | C18 | 1.448754 |
| N3 | C17 | 1.451888 |
| C4 | C7 | 1.532382 |
| C4 | H22 | 1.100872 |
| C4 | C6 | 1.532433 |
| C4 | C8 | 1.551958 |
| C5 | C10 | 1.521150 |
| C5 | C9 | 1.524922 |
| C6 | H23 | 1.091126 |
| C6 | C9 | 1.526546 |
| C6 | H24 | 1.093412 |
| C7 | C10 | 1.525584 |
| C7 | H25 | 1.093974 |
| C7 | H26 | 1.091149 |
| C8 | C13 | 1.532786 |
| C8 | C15 | 1.532522 |
| C8 | C14 | 1.531025 |
| C9 | H28 | 1.094406 |
| C9 | H27 | 1.093728 |
| C10 | H30 | 1.093296 |
| C10 | H29 | 1.094352 |
| C11 | C12 | 1.526756 |
| C11 | H31 | 1.094329 |
| C11 | C16 | 1.527161 |
| C12 | H33 | 1.097940 |
| C12 | H32 | 1.092176 |
| C13 | H34 | 1.092551 |
| C13 | H36 | 1.091799 |
| C13 | H35 | 1.090178 |
| C14 | H39 | 1.091932 |
| C14 | H37 | 1.090859 |
| C14 | H38 | 1.090970 |
| C15 | H41 | 1.090148 |
| C15 | H40 | 1.091731 |
| C15 | H42 | 1.092555 |
| C16 | H44 | 1.101802 |
| C16 | H43 | 1.095013 |
| C17 | H45 | 1.089058 |
| C17 | H46 | 1.101398 |
| C17 | C19 | 1.525883 |
| C18 | C20 | 1.528685 |
| C18 | H48 | 1.092817 |
| C18 | H47 | 1.094117 |
| C19 | H49 | 1.094276 |
| C19 | C21 | 1.520612 |
| C19 | H50 | 1.093936 |
| C20 | H51 | 1.091146 |
| C20 | H53 | 1.090313 |
| C20 | H52 | 1.090723 |
| C21 | H54 | 1.088985 |
| C21 | H56 | 1.090769 |
| C21 | H55 | 1.090460 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29301986 | Eh |
| Nuclear Repulsion | 1956.84861063 | Eh |
| Electronic Energy | -2869.14163049 | Eh |
| One Electron Energy | -5126.92074816 | Eh |
| Two Electron Energy | 2257.77911767 | Eh |
| Potential Energy | -1820.12416357 | Eh |
| Kinetic Energy | 907.83114371 | Eh |
| Virial Ratio | 2.00491487 | |
| Dispersion correction | -0.031856154 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.06940 | -4.37939 | -0.30998 |
| y | -15.02828 | 15.15561 | 0.12734 |
| z | -0.38350 | 0.40006 | 0.01656 |
| μ [Debye] | 0.85284 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29301986 | Eh |
| Final Single Point Energy | -912.32487601 | |
| Nuclear Repulsion | 1956.84861063 | Eh |
| Dispersion correction | -0.031856154 | Eh |
Report data
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