GENERAL INFO
| Title: | spiroxamine_CONF146_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434139 |
| 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 | 1.411818 |
| O1 | C5 | 1.417490 |
| O2 | C12 | 1.404188 |
| O2 | C5 | 1.404977 |
| N3 | C17 | 1.451464 |
| N3 | C18 | 1.447498 |
| N3 | C16 | 1.441898 |
| C4 | H22 | 1.101103 |
| C4 | C6 | 1.532202 |
| C4 | C8 | 1.552148 |
| C4 | C7 | 1.532065 |
| C5 | C9 | 1.525731 |
| C5 | C10 | 1.520147 |
| C6 | C9 | 1.525685 |
| C6 | H23 | 1.091244 |
| C6 | H24 | 1.093227 |
| C7 | H25 | 1.093835 |
| C7 | H26 | 1.090978 |
| C7 | C10 | 1.525159 |
| C8 | C15 | 1.532302 |
| C8 | C14 | 1.530638 |
| C8 | C13 | 1.532622 |
| C9 | H28 | 1.094283 |
| C9 | H27 | 1.093850 |
| C10 | H30 | 1.092885 |
| C10 | H29 | 1.094452 |
| C11 | C12 | 1.527394 |
| C11 | C16 | 1.530640 |
| C11 | H31 | 1.095755 |
| C12 | H32 | 1.092377 |
| C12 | H33 | 1.097795 |
| C13 | H35 | 1.092803 |
| C13 | H34 | 1.091775 |
| C13 | H36 | 1.090299 |
| C14 | H37 | 1.092064 |
| C14 | H38 | 1.090734 |
| C14 | H39 | 1.091255 |
| C15 | H40 | 1.092613 |
| C15 | H42 | 1.090321 |
| C15 | H41 | 1.091790 |
| C16 | H43 | 1.096225 |
| C16 | H44 | 1.094509 |
| C17 | C19 | 1.526850 |
| C17 | H45 | 1.099681 |
| C17 | H46 | 1.092708 |
| C18 | H48 | 1.091762 |
| C18 | H47 | 1.102920 |
| C18 | C20 | 1.520780 |
| C19 | H49 | 1.093753 |
| C19 | C21 | 1.520528 |
| C19 | H50 | 1.093723 |
| C20 | H51 | 1.090089 |
| C20 | H53 | 1.090809 |
| C20 | H52 | 1.090345 |
| C21 | H56 | 1.091906 |
| C21 | H55 | 1.089051 |
| C21 | H54 | 1.090301 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29396222 | Eh |
| Nuclear Repulsion | 1937.41804032 | Eh |
| Electronic Energy | -2849.71200254 | Eh |
| One Electron Energy | -5087.91712091 | Eh |
| Two Electron Energy | 2238.20511837 | Eh |
| Potential Energy | -1820.12522380 | Eh |
| Kinetic Energy | 907.83126159 | Eh |
| Virial Ratio | 2.00491578 | |
| Dispersion correction | -0.030558231 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.03946 | -3.07658 | -0.03712 |
| y | -13.87564 | 14.05138 | 0.17574 |
| z | -3.13623 | 2.78205 | -0.35418 |
| μ [Debye] | 1.00939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29396222 | Eh |
| Final Single Point Energy | -912.32452045 | |
| Nuclear Repulsion | 1937.41804032 | Eh |
| Dispersion correction | -0.030558231 | Eh |
Report data
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