GENERAL INFO
| Title: | spiroxamine_CONF370_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434069 |
| 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 | 1.414302 |
| O1 | C5 | 1.418222 |
| O2 | C12 | 1.403307 |
| O2 | C5 | 1.402868 |
| N3 | C17 | 1.451143 |
| N3 | C16 | 1.446994 |
| N3 | C18 | 1.453858 |
| C4 | C7 | 1.532783 |
| C4 | H22 | 1.100929 |
| C4 | C6 | 1.532078 |
| C4 | C8 | 1.552334 |
| C5 | C10 | 1.519819 |
| C5 | C9 | 1.525369 |
| C6 | H23 | 1.090858 |
| C6 | C9 | 1.526126 |
| C6 | H24 | 1.093578 |
| C7 | C10 | 1.525001 |
| C7 | H25 | 1.093185 |
| C7 | H26 | 1.091274 |
| C8 | C14 | 1.533006 |
| C8 | C13 | 1.530720 |
| C8 | C15 | 1.532710 |
| C9 | H28 | 1.094424 |
| C9 | H27 | 1.093858 |
| C10 | H30 | 1.093269 |
| C10 | H29 | 1.094228 |
| C11 | C12 | 1.529766 |
| C11 | H31 | 1.095261 |
| C11 | C16 | 1.525324 |
| C12 | H33 | 1.098112 |
| C12 | H32 | 1.091238 |
| C13 | H35 | 1.090746 |
| C13 | H36 | 1.090971 |
| C13 | H34 | 1.091876 |
| C14 | H37 | 1.090110 |
| C14 | H38 | 1.091761 |
| C14 | H39 | 1.092560 |
| C15 | H41 | 1.092427 |
| C15 | H40 | 1.091739 |
| C15 | H42 | 1.090215 |
| C16 | H44 | 1.104009 |
| C16 | H43 | 1.094732 |
| C17 | H46 | 1.094818 |
| C17 | H45 | 1.102969 |
| C17 | C19 | 1.524223 |
| C18 | H48 | 1.088883 |
| C18 | H47 | 1.092388 |
| C18 | C20 | 1.526976 |
| C19 | H50 | 1.093211 |
| C19 | C21 | 1.521182 |
| C19 | H49 | 1.093228 |
| C20 | H53 | 1.090131 |
| C20 | H52 | 1.090760 |
| C20 | H51 | 1.090978 |
| C21 | H56 | 1.089066 |
| C21 | H55 | 1.090083 |
| C21 | H54 | 1.091466 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29376724 | Eh |
| Nuclear Repulsion | 1924.70922356 | Eh |
| Electronic Energy | -2837.00299080 | Eh |
| One Electron Energy | -5062.48960495 | Eh |
| Two Electron Energy | 2225.48661415 | Eh |
| Potential Energy | -1820.12187603 | Eh |
| Kinetic Energy | 907.82810879 | Eh |
| Virial Ratio | 2.00491906 | |
| Dispersion correction | -0.030536991 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.34761 | -3.45884 | -0.11123 |
| y | -15.10132 | 15.13754 | 0.03622 |
| z | -1.10095 | 1.06607 | -0.03488 |
| μ [Debye] | 0.31028 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29376724 | Eh |
| Final Single Point Energy | -912.32430423 | |
| Nuclear Repulsion | 1924.70922356 | Eh |
| Dispersion correction | -0.030536991 | Eh |
Report data
This HTML file
