GENERAL INFO
| Title: | spiroxamine_CONF575_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434028 |
| 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 | 1.418584 |
| O1 | C11 | 1.412337 |
| O2 | C5 | 1.402043 |
| O2 | C12 | 1.406782 |
| N3 | C16 | 1.451148 |
| N3 | C18 | 1.452782 |
| N3 | C17 | 1.458397 |
| C4 | C7 | 1.532497 |
| C4 | H22 | 1.101100 |
| C4 | C6 | 1.532544 |
| C4 | C8 | 1.551811 |
| C5 | C9 | 1.527163 |
| C5 | C10 | 1.519494 |
| C6 | H23 | 1.091107 |
| C6 | C9 | 1.525548 |
| C6 | H24 | 1.093517 |
| C7 | H26 | 1.091190 |
| C7 | C10 | 1.525594 |
| C7 | H25 | 1.093522 |
| C8 | C15 | 1.532579 |
| C8 | C13 | 1.530203 |
| C8 | C14 | 1.532391 |
| C9 | H28 | 1.094512 |
| C9 | H27 | 1.093893 |
| C10 | H29 | 1.094355 |
| C10 | H30 | 1.092885 |
| C11 | C12 | 1.526028 |
| C11 | H31 | 1.095094 |
| C11 | C16 | 1.525442 |
| C12 | H33 | 1.097660 |
| C12 | H32 | 1.090630 |
| C13 | H34 | 1.092017 |
| C13 | H36 | 1.090889 |
| C13 | H35 | 1.090845 |
| C14 | H37 | 1.090165 |
| C14 | H38 | 1.091778 |
| C14 | H39 | 1.092591 |
| C15 | H41 | 1.090126 |
| C15 | H42 | 1.091746 |
| C15 | H40 | 1.092573 |
| C16 | H44 | 1.101594 |
| C16 | H43 | 1.093711 |
| C17 | H46 | 1.100567 |
| C17 | H45 | 1.094110 |
| C17 | C19 | 1.527637 |
| C18 | H47 | 1.104077 |
| C18 | H48 | 1.092465 |
| C18 | C20 | 1.518907 |
| C19 | C21 | 1.520550 |
| C19 | H49 | 1.091013 |
| C19 | H50 | 1.094006 |
| C20 | H53 | 1.090290 |
| C20 | H51 | 1.090104 |
| C20 | H52 | 1.089791 |
| C21 | H55 | 1.089410 |
| C21 | H56 | 1.090093 |
| C21 | H54 | 1.092135 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29529757 | Eh |
| Nuclear Repulsion | 1882.83053004 | Eh |
| Electronic Energy | -2795.12582762 | Eh |
| One Electron Energy | -4978.70397784 | Eh |
| Two Electron Energy | 2183.57815022 | Eh |
| Potential Energy | -1820.12470583 | Eh |
| Kinetic Energy | 907.82940826 | Eh |
| Virial Ratio | 2.00491930 | |
| Dispersion correction | -0.029253910 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.54574 | -1.90520 | -0.35946 |
| y | -6.46742 | 6.19467 | -0.27275 |
| z | -1.29725 | 1.22929 | -0.06796 |
| μ [Debye] | 1.15986 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29529757 | Eh |
| Final Single Point Energy | -912.32455148 | |
| Nuclear Repulsion | 1882.83053004 | Eh |
| Dispersion correction | -0.029253910 | Eh |
Report data
This HTML file
