GENERAL INFO
| Title: | spiroxamine_CONF120_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434147 |
| 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 | 1.411687 |
| O1 | C5 | 1.416157 |
| O2 | C12 | 1.405322 |
| O2 | C5 | 1.400456 |
| N3 | C17 | 1.450723 |
| N3 | C16 | 1.450290 |
| N3 | C18 | 1.450399 |
| C4 | H22 | 1.100992 |
| C4 | C6 | 1.532438 |
| C4 | C8 | 1.552092 |
| C4 | C7 | 1.532157 |
| C5 | C10 | 1.528607 |
| C5 | C9 | 1.518085 |
| C6 | H23 | 1.091197 |
| C6 | C9 | 1.525394 |
| C6 | H24 | 1.093404 |
| C7 | H25 | 1.093569 |
| C7 | H26 | 1.091162 |
| C7 | C10 | 1.525036 |
| C8 | C14 | 1.532824 |
| C8 | C13 | 1.530525 |
| C8 | C15 | 1.532486 |
| C9 | H27 | 1.092360 |
| C9 | H28 | 1.094271 |
| C10 | H30 | 1.094194 |
| C10 | H29 | 1.094436 |
| C11 | H31 | 1.096751 |
| C11 | C12 | 1.532362 |
| C11 | C16 | 1.522867 |
| C12 | H32 | 1.098518 |
| C12 | H33 | 1.089775 |
| C13 | H36 | 1.090686 |
| C13 | H35 | 1.090809 |
| C13 | H34 | 1.092007 |
| C14 | H37 | 1.092694 |
| C14 | H38 | 1.090182 |
| C14 | H39 | 1.091794 |
| C15 | H41 | 1.092568 |
| C15 | H40 | 1.091801 |
| C15 | H42 | 1.090213 |
| C16 | H44 | 1.100516 |
| C16 | H43 | 1.094105 |
| C17 | H46 | 1.102446 |
| C17 | H45 | 1.093247 |
| C17 | C19 | 1.524143 |
| C18 | H47 | 1.093215 |
| C18 | C20 | 1.527512 |
| C18 | H48 | 1.092806 |
| C19 | H50 | 1.093115 |
| C19 | C21 | 1.521419 |
| C19 | H49 | 1.093555 |
| C20 | H52 | 1.091180 |
| C20 | H53 | 1.090551 |
| C20 | H51 | 1.090454 |
| C21 | H56 | 1.089998 |
| C21 | H55 | 1.089267 |
| C21 | H54 | 1.091688 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29546719 | Eh |
| Nuclear Repulsion | 1884.82856167 | Eh |
| Electronic Energy | -2797.12402887 | Eh |
| One Electron Energy | -4982.66353494 | Eh |
| Two Electron Energy | 2185.53950607 | Eh |
| Potential Energy | -1820.12986341 | Eh |
| Kinetic Energy | 907.83439622 | Eh |
| Virial Ratio | 2.00491397 | |
| Dispersion correction | -0.029261021 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.74244 | -1.20612 | -0.46369 |
| y | -10.74736 | 10.22430 | -0.52306 |
| z | 0.68870 | -0.55999 | 0.12871 |
| μ [Debye] | 1.80657 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29546719 | Eh |
| Final Single Point Energy | -912.32472822 | |
| Nuclear Repulsion | 1884.82856167 | Eh |
| Dispersion correction | -0.029261021 | Eh |
Report data
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