GENERAL INFO
| Title: | spiroxamine_CONF80_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434004 |
| 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 | 1.411222 |
| O1 | C5 | 1.419504 |
| O2 | C12 | 1.407076 |
| O2 | C5 | 1.404712 |
| N3 | C17 | 1.449627 |
| N3 | C18 | 1.451096 |
| N3 | C16 | 1.449217 |
| C4 | H22 | 1.101004 |
| C4 | C6 | 1.532313 |
| C4 | C7 | 1.532327 |
| C4 | C8 | 1.552139 |
| C5 | C10 | 1.520926 |
| C5 | C9 | 1.525795 |
| C6 | C9 | 1.525771 |
| C6 | H23 | 1.091317 |
| C6 | H24 | 1.093346 |
| C7 | C10 | 1.525571 |
| C7 | H25 | 1.093728 |
| C7 | H26 | 1.091044 |
| C8 | C13 | 1.530466 |
| C8 | C15 | 1.532697 |
| C8 | C14 | 1.532592 |
| C9 | H28 | 1.094319 |
| C9 | H27 | 1.093645 |
| C10 | H30 | 1.093142 |
| C10 | H29 | 1.094429 |
| C11 | H31 | 1.094702 |
| C11 | C12 | 1.521731 |
| C11 | C16 | 1.527509 |
| C12 | H33 | 1.097854 |
| C12 | H32 | 1.090512 |
| C13 | H34 | 1.090700 |
| C13 | H36 | 1.090936 |
| C13 | H35 | 1.092029 |
| C14 | H37 | 1.090113 |
| C14 | H39 | 1.092493 |
| C14 | H38 | 1.091819 |
| C15 | H40 | 1.092666 |
| C15 | H42 | 1.091781 |
| C15 | H41 | 1.090299 |
| C16 | H43 | 1.094104 |
| C16 | H44 | 1.100269 |
| C17 | C19 | 1.529831 |
| C17 | H46 | 1.093724 |
| C17 | H45 | 1.094787 |
| C18 | H48 | 1.102199 |
| C18 | C20 | 1.519492 |
| C18 | H47 | 1.092587 |
| C19 | H49 | 1.094043 |
| C19 | C21 | 1.521651 |
| C19 | H50 | 1.093483 |
| C20 | H52 | 1.089974 |
| C20 | H51 | 1.089991 |
| C20 | H53 | 1.090178 |
| C21 | H56 | 1.091441 |
| C21 | H55 | 1.091452 |
| C21 | H54 | 1.089731 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29676528 | Eh |
| Nuclear Repulsion | 1866.73733392 | Eh |
| Electronic Energy | -2779.03409920 | Eh |
| One Electron Energy | -4946.55492269 | Eh |
| Two Electron Energy | 2167.52082349 | Eh |
| Potential Energy | -1820.12815572 | Eh |
| Kinetic Energy | 907.83139044 | Eh |
| Virial Ratio | 2.00491873 | |
| Dispersion correction | -0.028152935 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.64302 | -1.03387 | -0.39085 |
| y | -10.00818 | 9.78989 | -0.21829 |
| z | -0.60736 | 0.43916 | -0.16820 |
| μ [Debye] | 1.21557 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29676528 | Eh |
| Final Single Point Energy | -912.32491822 | |
| Nuclear Repulsion | 1866.73733392 | Eh |
| Dispersion correction | -0.028152935 | Eh |
Report data
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