GENERAL INFO
| Title: | spiroxamine_CONF792_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434006 |
| 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 | 1.412637 |
| O1 | C5 | 1.417327 |
| O2 | C12 | 1.405643 |
| O2 | C5 | 1.402237 |
| N3 | C17 | 1.454092 |
| N3 | C16 | 1.456375 |
| N3 | C18 | 1.454002 |
| C4 | H22 | 1.101020 |
| C4 | C6 | 1.532336 |
| C4 | C8 | 1.551652 |
| C4 | C7 | 1.532555 |
| C5 | C10 | 1.527001 |
| C5 | C9 | 1.519142 |
| C6 | H23 | 1.091143 |
| C6 | C9 | 1.525606 |
| C6 | H24 | 1.093420 |
| C7 | H25 | 1.093419 |
| C7 | H26 | 1.091340 |
| C7 | C10 | 1.525553 |
| C8 | C14 | 1.532826 |
| C8 | C13 | 1.530754 |
| C8 | C15 | 1.532758 |
| C9 | H27 | 1.092628 |
| C9 | H28 | 1.094370 |
| C10 | H30 | 1.094238 |
| C10 | H29 | 1.094311 |
| C11 | C12 | 1.526109 |
| C11 | H31 | 1.095921 |
| C11 | C16 | 1.522813 |
| C12 | H32 | 1.097896 |
| C12 | H33 | 1.089398 |
| C13 | H34 | 1.090765 |
| C13 | H36 | 1.090769 |
| C13 | H35 | 1.092012 |
| C14 | H37 | 1.092754 |
| C14 | H38 | 1.090163 |
| C14 | H39 | 1.091773 |
| C15 | H41 | 1.092525 |
| C15 | H40 | 1.091782 |
| C15 | H42 | 1.090136 |
| C16 | H43 | 1.093850 |
| C16 | H44 | 1.099376 |
| C17 | C19 | 1.521891 |
| C17 | H46 | 1.104422 |
| C17 | H45 | 1.093651 |
| C18 | H48 | 1.092694 |
| C18 | H47 | 1.104265 |
| C18 | C20 | 1.518878 |
| C19 | H50 | 1.093382 |
| C19 | C21 | 1.522370 |
| C19 | H49 | 1.092634 |
| C20 | H53 | 1.090046 |
| C20 | H52 | 1.090057 |
| C20 | H51 | 1.090215 |
| C21 | H54 | 1.091226 |
| C21 | H55 | 1.091280 |
| C21 | H56 | 1.089678 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29510262 | Eh |
| Nuclear Repulsion | 1884.81486242 | Eh |
| Electronic Energy | -2797.10996504 | Eh |
| One Electron Energy | -4982.61476614 | Eh |
| Two Electron Energy | 2185.50480110 | Eh |
| Potential Energy | -1820.12676183 | Eh |
| Kinetic Energy | 907.83165921 | Eh |
| Virial Ratio | 2.00491660 | |
| Dispersion correction | -0.028473388 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.85200 | -3.31987 | -0.46787 |
| y | -10.66598 | 10.21458 | -0.45140 |
| z | 0.71697 | -0.65600 | 0.06098 |
| μ [Debye] | 1.65974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29510262 | Eh |
| Final Single Point Energy | -912.32357601 | |
| Nuclear Repulsion | 1884.81486242 | Eh |
| Dispersion correction | -0.028473388 | Eh |
Report data
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