GENERAL INFO
| Title: | spiroxamine_CONF192_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434118 |
| 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 | 1.411642 |
| O1 | C5 | 1.418056 |
| O2 | C12 | 1.404153 |
| O2 | C5 | 1.405584 |
| N3 | C18 | 1.451965 |
| N3 | C17 | 1.447079 |
| N3 | C16 | 1.442316 |
| C4 | C7 | 1.532852 |
| C4 | H22 | 1.100942 |
| C4 | C6 | 1.532411 |
| C4 | C8 | 1.552350 |
| C5 | C9 | 1.524645 |
| C5 | C10 | 1.520770 |
| C6 | C9 | 1.526724 |
| C6 | H23 | 1.091014 |
| C6 | H24 | 1.093518 |
| C7 | C10 | 1.524325 |
| C7 | H25 | 1.093332 |
| C7 | H26 | 1.091310 |
| C8 | C15 | 1.532546 |
| C8 | C14 | 1.532804 |
| C8 | C13 | 1.530862 |
| C9 | H28 | 1.094427 |
| C9 | H27 | 1.093766 |
| C10 | H30 | 1.093077 |
| C10 | H29 | 1.094374 |
| C11 | C12 | 1.526199 |
| C11 | H31 | 1.095158 |
| C11 | C16 | 1.530729 |
| C12 | H32 | 1.092327 |
| C12 | H33 | 1.097951 |
| C13 | H34 | 1.091886 |
| C13 | H36 | 1.090886 |
| C13 | H35 | 1.090659 |
| C14 | H37 | 1.091791 |
| C14 | H38 | 1.092652 |
| C14 | H39 | 1.090098 |
| C15 | H41 | 1.092515 |
| C15 | H40 | 1.091756 |
| C15 | H42 | 1.090141 |
| C16 | H43 | 1.096475 |
| C16 | H44 | 1.094682 |
| C17 | C19 | 1.525046 |
| C17 | H46 | 1.092600 |
| C17 | H45 | 1.103095 |
| C18 | H48 | 1.091444 |
| C18 | C20 | 1.522199 |
| C18 | H47 | 1.099394 |
| C19 | H50 | 1.094096 |
| C19 | H49 | 1.093180 |
| C19 | C21 | 1.521296 |
| C20 | H51 | 1.089680 |
| C20 | H52 | 1.090521 |
| C20 | H53 | 1.090814 |
| C21 | H55 | 1.091323 |
| C21 | H54 | 1.089165 |
| C21 | H56 | 1.090226 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29382219 | Eh |
| Nuclear Repulsion | 1932.82253922 | Eh |
| Electronic Energy | -2845.11636141 | Eh |
| One Electron Energy | -5078.68558540 | Eh |
| Two Electron Energy | 2233.56922399 | Eh |
| Potential Energy | -1820.12551483 | Eh |
| Kinetic Energy | 907.83169264 | Eh |
| Virial Ratio | 2.00491515 | |
| Dispersion correction | -0.030625172 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.64911 | -2.70677 | -0.05766 |
| y | -14.09230 | 14.19178 | 0.09949 |
| z | -1.61343 | 1.28873 | -0.32470 |
| μ [Debye] | 0.87555 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29382219 | Eh |
| Final Single Point Energy | -912.32444736 | |
| Nuclear Repulsion | 1932.82253922 | Eh |
| Dispersion correction | -0.030625172 | Eh |
Report data
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