GENERAL INFO
| Title: | spiroxamine_CONF369_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434071 |
| 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 | 1.409548 |
| O1 | C5 | 1.405465 |
| O2 | C12 | 1.405925 |
| O2 | C5 | 1.412928 |
| N3 | C16 | 1.436416 |
| N3 | C17 | 1.443374 |
| N3 | C18 | 1.451092 |
| C4 | H22 | 1.100952 |
| C4 | C6 | 1.531880 |
| C4 | C7 | 1.532278 |
| C4 | C8 | 1.551874 |
| C5 | C10 | 1.517514 |
| C5 | C9 | 1.527553 |
| C6 | H23 | 1.091310 |
| C6 | C9 | 1.525205 |
| C6 | H24 | 1.093122 |
| C7 | H25 | 1.093690 |
| C7 | H26 | 1.091123 |
| C7 | C10 | 1.526164 |
| C8 | C15 | 1.530629 |
| C8 | C14 | 1.532450 |
| C8 | C13 | 1.532357 |
| C9 | H27 | 1.094176 |
| C9 | H28 | 1.094278 |
| C10 | H30 | 1.092482 |
| C10 | H29 | 1.093961 |
| C11 | C16 | 1.524639 |
| C11 | H31 | 1.100736 |
| C11 | C12 | 1.530507 |
| C12 | H33 | 1.093582 |
| C12 | H32 | 1.098030 |
| C13 | H35 | 1.092537 |
| C13 | H36 | 1.091803 |
| C13 | H34 | 1.090159 |
| C14 | H37 | 1.090245 |
| C14 | H39 | 1.091750 |
| C14 | H38 | 1.092667 |
| C15 | H41 | 1.090965 |
| C15 | H40 | 1.091971 |
| C15 | H42 | 1.090712 |
| C16 | H44 | 1.095576 |
| C16 | H43 | 1.096679 |
| C17 | H45 | 1.095067 |
| C17 | C19 | 1.524102 |
| C17 | H46 | 1.103447 |
| C18 | H47 | 1.091304 |
| C18 | C20 | 1.527179 |
| C18 | H48 | 1.095342 |
| C19 | C21 | 1.521730 |
| C19 | H49 | 1.092535 |
| C19 | H50 | 1.093149 |
| C20 | H52 | 1.087805 |
| C20 | H53 | 1.091230 |
| C20 | H51 | 1.091321 |
| C21 | H55 | 1.091365 |
| C21 | H56 | 1.091339 |
| C21 | H54 | 1.089698 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29311806 | Eh |
| Nuclear Repulsion | 1923.40975025 | Eh |
| Electronic Energy | -2835.70286831 | Eh |
| One Electron Energy | -5059.76598397 | Eh |
| Two Electron Energy | 2224.06311565 | Eh |
| Potential Energy | -1820.12696893 | Eh |
| Kinetic Energy | 907.83385087 | Eh |
| Virial Ratio | 2.00491199 | |
| Dispersion correction | -0.030414837 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.25645 | -3.40855 | -0.15210 |
| y | -17.52681 | 17.34666 | -0.18015 |
| z | -3.57590 | 3.31280 | -0.26310 |
| μ [Debye] | 0.89799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29311806 | Eh |
| Final Single Point Energy | -912.3235329 | |
| Nuclear Repulsion | 1923.40975025 | Eh |
| Dispersion correction | -0.030414837 | Eh |
Report data
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