GENERAL INFO
| Title: | spiroxamine_CONF195_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434117 |
| 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 | 1.420012 |
| O1 | C11 | 1.412129 |
| O2 | C5 | 1.402301 |
| O2 | C12 | 1.406254 |
| N3 | C16 | 1.445697 |
| N3 | C18 | 1.457038 |
| N3 | C17 | 1.448973 |
| C4 | C8 | 1.551415 |
| C4 | H22 | 1.101107 |
| C4 | C6 | 1.531983 |
| C4 | C7 | 1.531958 |
| C5 | C9 | 1.527187 |
| C5 | C10 | 1.519828 |
| C6 | H23 | 1.091153 |
| C6 | H24 | 1.093654 |
| C6 | C9 | 1.525511 |
| C7 | H26 | 1.091094 |
| C7 | C10 | 1.525750 |
| C7 | H25 | 1.093654 |
| C8 | C15 | 1.532937 |
| C8 | C13 | 1.532417 |
| C8 | C14 | 1.530040 |
| C9 | H27 | 1.093779 |
| C9 | H28 | 1.094456 |
| C10 | H30 | 1.092899 |
| C10 | H29 | 1.094363 |
| C11 | H31 | 1.095590 |
| C11 | C12 | 1.524395 |
| C11 | C16 | 1.527366 |
| C12 | H33 | 1.098164 |
| C12 | H32 | 1.090224 |
| C13 | H35 | 1.092590 |
| C13 | H36 | 1.090164 |
| C13 | H34 | 1.091764 |
| C14 | H37 | 1.091979 |
| C14 | H38 | 1.090885 |
| C14 | H39 | 1.090896 |
| C15 | H41 | 1.089979 |
| C15 | H40 | 1.091721 |
| C15 | H42 | 1.092514 |
| C16 | H44 | 1.102322 |
| C16 | H43 | 1.093656 |
| C17 | H45 | 1.103314 |
| C17 | H46 | 1.093418 |
| C17 | C19 | 1.524360 |
| C18 | H48 | 1.096415 |
| C18 | H47 | 1.095806 |
| C18 | C20 | 1.522243 |
| C19 | H49 | 1.093391 |
| C19 | H50 | 1.094093 |
| C19 | C21 | 1.521092 |
| C20 | H53 | 1.090798 |
| C20 | H51 | 1.091156 |
| C20 | H52 | 1.089567 |
| C21 | H56 | 1.090125 |
| C21 | H54 | 1.089372 |
| C21 | H55 | 1.091454 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29514230 | Eh |
| Nuclear Repulsion | 1878.88170343 | Eh |
| Electronic Energy | -2791.17684573 | Eh |
| One Electron Energy | -4970.81230454 | Eh |
| Two Electron Energy | 2179.63545881 | Eh |
| Potential Energy | -1820.13194965 | Eh |
| Kinetic Energy | 907.83680736 | Eh |
| Virial Ratio | 2.00491094 | |
| Dispersion correction | -0.029246781 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.12009 | -1.47809 | -0.35800 |
| y | -2.55829 | 2.43507 | -0.12322 |
| z | -3.21787 | 2.96135 | -0.25652 |
| μ [Debye] | 1.16244 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.2951423 | Eh |
| Final Single Point Energy | -912.32438908 | |
| Nuclear Repulsion | 1878.88170343 | Eh |
| Dispersion correction | -0.029246781 | Eh |
Report data
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