GENERAL INFO
| Title: | spiroxamine_CONF57_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434030 |
| 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 | 1.411266 |
| O1 | C5 | 1.419328 |
| O2 | C12 | 1.405290 |
| O2 | C5 | 1.403080 |
| N3 | C17 | 1.450174 |
| N3 | C18 | 1.453179 |
| N3 | C16 | 1.447865 |
| C4 | H22 | 1.101040 |
| C4 | C6 | 1.531699 |
| C4 | C7 | 1.531556 |
| C4 | C8 | 1.551788 |
| C5 | C9 | 1.519341 |
| C5 | C10 | 1.526284 |
| C6 | C9 | 1.525267 |
| C6 | H23 | 1.091078 |
| C6 | H24 | 1.093942 |
| C7 | H25 | 1.093409 |
| C7 | H26 | 1.091347 |
| C7 | C10 | 1.525417 |
| C8 | C14 | 1.532722 |
| C8 | C13 | 1.530477 |
| C8 | C15 | 1.532447 |
| C9 | H28 | 1.094420 |
| C9 | H27 | 1.092661 |
| C10 | H30 | 1.093753 |
| C10 | H29 | 1.094577 |
| C11 | C12 | 1.523764 |
| C11 | H31 | 1.100648 |
| C11 | C16 | 1.523682 |
| C12 | H33 | 1.091256 |
| C12 | H32 | 1.095394 |
| C13 | H36 | 1.091043 |
| C13 | H35 | 1.090742 |
| C13 | H34 | 1.092014 |
| C14 | H37 | 1.092555 |
| C14 | H38 | 1.090220 |
| C14 | H39 | 1.091817 |
| C15 | H41 | 1.092466 |
| C15 | H40 | 1.091888 |
| C15 | H42 | 1.090079 |
| C16 | H44 | 1.094507 |
| C16 | H43 | 1.098588 |
| C17 | C19 | 1.522467 |
| C17 | H46 | 1.094295 |
| C17 | H45 | 1.103307 |
| C18 | C20 | 1.528678 |
| C18 | H47 | 1.089115 |
| C18 | H48 | 1.094360 |
| C19 | H50 | 1.092707 |
| C19 | H49 | 1.094254 |
| C19 | C21 | 1.521551 |
| C20 | H52 | 1.090562 |
| C20 | H51 | 1.091069 |
| C20 | H53 | 1.090675 |
| C21 | H56 | 1.091226 |
| C21 | H55 | 1.091224 |
| C21 | H54 | 1.089723 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29531852 | Eh |
| Nuclear Repulsion | 1928.81207243 | Eh |
| Electronic Energy | -2841.10739094 | Eh |
| One Electron Energy | -5070.83411155 | Eh |
| Two Electron Energy | 2229.72672061 | Eh |
| Potential Energy | -1820.13234297 | Eh |
| Kinetic Energy | 907.83702446 | Eh |
| Virial Ratio | 2.00491090 | |
| Dispersion correction | -0.030355701 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.20366 | -1.74420 | -0.54053 |
| y | -14.12506 | 13.80227 | -0.32280 |
| z | -1.35939 | 1.26124 | -0.09816 |
| μ [Debye] | 1.61961 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29531852 | Eh |
| Final Single Point Energy | -912.32567422 | |
| Nuclear Repulsion | 1928.81207243 | Eh |
| Dispersion correction | -0.030355701 | Eh |
Report data
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