GENERAL INFO
| Title: | spiroxamine_CONF130_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434145 |
| 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 | C5 | 1.408479 |
| O1 | C11 | 1.411763 |
| O2 | C5 | 1.402930 |
| O2 | C12 | 1.408750 |
| N3 | C16 | 1.445451 |
| N3 | C17 | 1.452611 |
| N3 | C18 | 1.453527 |
| C4 | H22 | 1.101020 |
| C4 | C6 | 1.532360 |
| C4 | C8 | 1.552039 |
| C4 | C7 | 1.532038 |
| C5 | C9 | 1.530135 |
| C5 | C10 | 1.516499 |
| C6 | C9 | 1.525322 |
| C6 | H23 | 1.091418 |
| C6 | H24 | 1.093478 |
| C7 | H26 | 1.090879 |
| C7 | H25 | 1.093637 |
| C7 | C10 | 1.525897 |
| C8 | C13 | 1.530154 |
| C8 | C15 | 1.532807 |
| C8 | C14 | 1.532548 |
| C9 | H28 | 1.094275 |
| C9 | H27 | 1.094797 |
| C10 | H29 | 1.093969 |
| C10 | H30 | 1.092508 |
| C11 | C12 | 1.541962 |
| C11 | H31 | 1.099368 |
| C11 | C16 | 1.523632 |
| C12 | H32 | 1.090854 |
| C12 | H33 | 1.096015 |
| C13 | H34 | 1.091953 |
| C13 | H35 | 1.091059 |
| C13 | H36 | 1.090720 |
| C14 | H38 | 1.091758 |
| C14 | H37 | 1.090203 |
| C14 | H39 | 1.092358 |
| C15 | H41 | 1.091690 |
| C15 | H40 | 1.090259 |
| C15 | H42 | 1.092599 |
| C16 | H43 | 1.102765 |
| C16 | H44 | 1.093328 |
| C17 | C19 | 1.526030 |
| C17 | H45 | 1.102167 |
| C17 | H46 | 1.093529 |
| C18 | C20 | 1.525506 |
| C18 | H48 | 1.093037 |
| C18 | H47 | 1.088847 |
| C19 | H50 | 1.093804 |
| C19 | C21 | 1.520819 |
| C19 | H49 | 1.093508 |
| C20 | H52 | 1.091408 |
| C20 | H51 | 1.090850 |
| C20 | H53 | 1.089599 |
| C21 | H54 | 1.088841 |
| C21 | H56 | 1.090142 |
| C21 | H55 | 1.091583 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29352660 | Eh |
| Nuclear Repulsion | 1923.07679261 | Eh |
| Electronic Energy | -2835.37031920 | Eh |
| One Electron Energy | -5059.27682396 | Eh |
| Two Electron Energy | 2223.90650476 | Eh |
| Potential Energy | -1820.12982311 | Eh |
| Kinetic Energy | 907.83629652 | Eh |
| Virial Ratio | 2.00490973 | |
| Dispersion correction | -0.030648866 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.82931 | -3.90266 | -0.07335 |
| y | -7.79656 | 7.73464 | -0.06192 |
| z | -2.08608 | 1.64672 | -0.43936 |
| μ [Debye] | 1.14311 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.2935266 | Eh |
| Final Single Point Energy | -912.32417546 | |
| Nuclear Repulsion | 1923.07679261 | Eh |
| Dispersion correction | -0.030648866 | Eh |
Report data
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