GENERAL INFO
| Title: | spiroxamine_CONF225_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434106 |
| 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 | 1.409543 |
| O1 | C5 | 1.420532 |
| O2 | C12 | 1.405516 |
| O2 | C5 | 1.403334 |
| N3 | C17 | 1.452602 |
| N3 | C18 | 1.457008 |
| N3 | C16 | 1.451719 |
| C4 | H22 | 1.101006 |
| C4 | C6 | 1.532631 |
| C4 | C7 | 1.531701 |
| C4 | C8 | 1.552219 |
| C5 | C10 | 1.525411 |
| C5 | C9 | 1.518848 |
| C6 | H23 | 1.091158 |
| C6 | C9 | 1.525948 |
| C6 | H24 | 1.093595 |
| C7 | H25 | 1.093465 |
| C7 | H26 | 1.091205 |
| C7 | C10 | 1.524794 |
| C8 | C13 | 1.532715 |
| C8 | C15 | 1.530672 |
| C8 | C14 | 1.532162 |
| C9 | H27 | 1.092531 |
| C9 | H28 | 1.094450 |
| C10 | H30 | 1.093384 |
| C10 | H29 | 1.094524 |
| C11 | C12 | 1.523579 |
| C11 | H31 | 1.100597 |
| C11 | C16 | 1.521647 |
| C12 | H33 | 1.091109 |
| C12 | H32 | 1.096321 |
| C13 | H35 | 1.092500 |
| C13 | H34 | 1.090172 |
| C13 | H36 | 1.091877 |
| C14 | H37 | 1.092518 |
| C14 | H38 | 1.091869 |
| C14 | H39 | 1.090117 |
| C15 | H42 | 1.090793 |
| C15 | H41 | 1.090820 |
| C15 | H40 | 1.091968 |
| C16 | H44 | 1.094307 |
| C16 | H43 | 1.099803 |
| C17 | C19 | 1.521800 |
| C17 | H45 | 1.104330 |
| C17 | H46 | 1.091690 |
| C18 | C20 | 1.519543 |
| C18 | H47 | 1.103789 |
| C18 | H48 | 1.088855 |
| C19 | H50 | 1.092676 |
| C19 | H49 | 1.094133 |
| C19 | C21 | 1.521085 |
| C20 | H51 | 1.089670 |
| C20 | H52 | 1.090309 |
| C20 | H53 | 1.090612 |
| C21 | H56 | 1.091216 |
| C21 | H55 | 1.091415 |
| C21 | H54 | 1.089584 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29634238 | Eh |
| Nuclear Repulsion | 1942.66269740 | Eh |
| Electronic Energy | -2854.95903978 | Eh |
| One Electron Energy | -5098.45290520 | Eh |
| Two Electron Energy | 2243.49386542 | Eh |
| Potential Energy | -1820.13439764 | Eh |
| Kinetic Energy | 907.83805526 | Eh |
| Virial Ratio | 2.00491088 | |
| Dispersion correction | -0.031111807 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.28218 | -2.79888 | -0.51670 |
| y | -14.69954 | 14.40618 | -0.29337 |
| z | 0.68128 | -0.81459 | -0.13331 |
| μ [Debye] | 1.54782 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29634238 | Eh |
| Final Single Point Energy | -912.32745419 | |
| Nuclear Repulsion | 1942.6626974 | Eh |
| Dispersion correction | -0.031111807 | Eh |
Report data
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