GENERAL INFO
| Title: | spiroxamine_CONF364_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434073 |
| 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 | 1.411230 |
| O1 | C5 | 1.418032 |
| O2 | C12 | 1.405646 |
| O2 | C5 | 1.401345 |
| N3 | C16 | 1.449816 |
| N3 | C17 | 1.453444 |
| N3 | C18 | 1.452602 |
| C4 | H22 | 1.101096 |
| C4 | C6 | 1.532542 |
| C4 | C8 | 1.551315 |
| C4 | C7 | 1.532200 |
| C5 | C10 | 1.529494 |
| C5 | C9 | 1.518413 |
| C6 | H23 | 1.091012 |
| C6 | C9 | 1.526656 |
| C6 | H24 | 1.093571 |
| C7 | H26 | 1.091292 |
| C7 | H25 | 1.093726 |
| C7 | C10 | 1.525405 |
| C8 | C15 | 1.533030 |
| C8 | C13 | 1.529936 |
| C8 | C14 | 1.532747 |
| C9 | H28 | 1.094305 |
| C9 | H27 | 1.092394 |
| C10 | H30 | 1.094386 |
| C10 | H29 | 1.094465 |
| C11 | C12 | 1.530056 |
| C11 | H31 | 1.097932 |
| C11 | C16 | 1.520592 |
| C12 | H32 | 1.098503 |
| C12 | H33 | 1.089399 |
| C13 | H35 | 1.092053 |
| C13 | H34 | 1.090940 |
| C13 | H36 | 1.090859 |
| C14 | H39 | 1.090200 |
| C14 | H38 | 1.092549 |
| C14 | H37 | 1.091826 |
| C15 | H40 | 1.092527 |
| C15 | H41 | 1.090190 |
| C15 | H42 | 1.091864 |
| C16 | H43 | 1.092533 |
| C16 | H44 | 1.101389 |
| C17 | H45 | 1.093061 |
| C17 | H46 | 1.103574 |
| C17 | C19 | 1.523132 |
| C18 | H48 | 1.102804 |
| C18 | H47 | 1.091631 |
| C18 | C20 | 1.519395 |
| C19 | C21 | 1.521332 |
| C19 | H49 | 1.092537 |
| C19 | H50 | 1.093203 |
| C20 | H53 | 1.090715 |
| C20 | H52 | 1.090302 |
| C20 | H51 | 1.089731 |
| C21 | H54 | 1.091428 |
| C21 | H55 | 1.089668 |
| C21 | H56 | 1.091248 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29642383 | Eh |
| Nuclear Repulsion | 1874.36505656 | Eh |
| Electronic Energy | -2786.66148039 | Eh |
| One Electron Energy | -4961.68213917 | Eh |
| Two Electron Energy | 2175.02065878 | Eh |
| Potential Energy | -1820.12999373 | Eh |
| Kinetic Energy | 907.83356990 | Eh |
| Virial Ratio | 2.00491594 | |
| Dispersion correction | -0.028470170 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.99050 | -1.45009 | -0.45959 |
| y | -9.20047 | 8.76250 | -0.43796 |
| z | 2.28193 | -2.08749 | 0.19444 |
| μ [Debye] | 1.68765 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29642383 | Eh |
| Final Single Point Energy | -912.324894 | |
| Nuclear Repulsion | 1874.36505656 | Eh |
| Dispersion correction | -0.028470170 | Eh |
Report data
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