GENERAL INFO
| Title: | spiroxamine_CONF543_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434034 |
| 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 | 1.410312 |
| O1 | C5 | 1.415960 |
| O2 | C12 | 1.405875 |
| O2 | C5 | 1.401334 |
| N3 | C16 | 1.447710 |
| N3 | C17 | 1.457883 |
| N3 | C18 | 1.449968 |
| C4 | H22 | 1.101003 |
| C4 | C6 | 1.532679 |
| C4 | C8 | 1.552206 |
| C4 | C7 | 1.532759 |
| C5 | C10 | 1.528791 |
| C5 | C9 | 1.518165 |
| C6 | H23 | 1.091078 |
| C6 | C9 | 1.526976 |
| C6 | H24 | 1.093481 |
| C7 | H26 | 1.091305 |
| C7 | H25 | 1.093388 |
| C7 | C10 | 1.525650 |
| C8 | C14 | 1.532702 |
| C8 | C13 | 1.530129 |
| C8 | C15 | 1.533083 |
| C9 | H27 | 1.092330 |
| C9 | H28 | 1.094209 |
| C10 | H30 | 1.094301 |
| C10 | H29 | 1.094437 |
| C11 | C12 | 1.532530 |
| C11 | H31 | 1.097961 |
| C11 | C16 | 1.521087 |
| C12 | H32 | 1.098254 |
| C12 | H33 | 1.089754 |
| C13 | H34 | 1.090761 |
| C13 | H35 | 1.090891 |
| C13 | H36 | 1.092079 |
| C14 | H39 | 1.092615 |
| C14 | H37 | 1.090238 |
| C14 | H38 | 1.091829 |
| C15 | H41 | 1.090120 |
| C15 | H42 | 1.091861 |
| C15 | H40 | 1.092502 |
| C16 | H43 | 1.093861 |
| C16 | H44 | 1.102056 |
| C17 | H45 | 1.096186 |
| C17 | H46 | 1.098926 |
| C17 | C19 | 1.523960 |
| C18 | H48 | 1.092504 |
| C18 | H47 | 1.103660 |
| C18 | C20 | 1.518987 |
| C19 | H49 | 1.093494 |
| C19 | C21 | 1.521559 |
| C19 | H50 | 1.092022 |
| C20 | H51 | 1.090628 |
| C20 | H52 | 1.090267 |
| C20 | H53 | 1.089964 |
| C21 | H55 | 1.091631 |
| C21 | H56 | 1.089676 |
| C21 | H54 | 1.091597 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29509744 | Eh |
| Nuclear Repulsion | 1873.93414929 | Eh |
| Electronic Energy | -2786.22924673 | Eh |
| One Electron Energy | -4960.80544705 | Eh |
| Two Electron Energy | 2174.57620032 | Eh |
| Potential Energy | -1820.12548836 | Eh |
| Kinetic Energy | 907.83039091 | Eh |
| Virial Ratio | 2.00491800 | |
| Dispersion correction | -0.028561905 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.30527 | -0.09674 | -0.40200 |
| y | -9.17884 | 8.75486 | -0.42397 |
| z | 1.35861 | -1.10928 | 0.24932 |
| μ [Debye] | 1.61464 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29509744 | Eh |
| Final Single Point Energy | -912.32365935 | |
| Nuclear Repulsion | 1873.93414929 | Eh |
| Dispersion correction | -0.028561905 | Eh |
Report data
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