GENERAL INFO
| Title: | spiroxamine_CONF568_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434031 |
| 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 | 1.411362 |
| O1 | C5 | 1.416361 |
| O2 | C12 | 1.404229 |
| O2 | C5 | 1.402368 |
| N3 | C16 | 1.453754 |
| N3 | C17 | 1.451612 |
| N3 | C18 | 1.449530 |
| C4 | H22 | 1.101047 |
| C4 | C6 | 1.532365 |
| C4 | C8 | 1.552563 |
| C4 | C7 | 1.532053 |
| C5 | C10 | 1.527526 |
| C5 | C9 | 1.517958 |
| C6 | H24 | 1.093043 |
| C6 | H23 | 1.091231 |
| C6 | C9 | 1.525678 |
| C7 | H25 | 1.093511 |
| C7 | H26 | 1.091226 |
| C7 | C10 | 1.526286 |
| C8 | C15 | 1.530773 |
| C8 | C14 | 1.532550 |
| C8 | C13 | 1.532842 |
| C9 | H27 | 1.092489 |
| C9 | H28 | 1.094308 |
| C10 | H30 | 1.094385 |
| C10 | H29 | 1.094453 |
| C11 | C12 | 1.529247 |
| C11 | H31 | 1.096971 |
| C11 | C16 | 1.520617 |
| C12 | H32 | 1.100033 |
| C12 | H33 | 1.089301 |
| C13 | H34 | 1.092544 |
| C13 | H36 | 1.090127 |
| C13 | H35 | 1.091776 |
| C14 | H39 | 1.092610 |
| C14 | H37 | 1.091817 |
| C14 | H38 | 1.090265 |
| C15 | H42 | 1.090590 |
| C15 | H41 | 1.090994 |
| C15 | H40 | 1.092005 |
| C16 | H43 | 1.095599 |
| C16 | H44 | 1.096796 |
| C17 | H45 | 1.103548 |
| C17 | H46 | 1.092778 |
| C17 | C19 | 1.525339 |
| C18 | C20 | 1.519681 |
| C18 | H48 | 1.091212 |
| C18 | H47 | 1.103857 |
| C19 | H49 | 1.093416 |
| C19 | C21 | 1.520770 |
| C19 | H50 | 1.093175 |
| C20 | H51 | 1.090569 |
| C20 | H52 | 1.090127 |
| C20 | H53 | 1.090156 |
| C21 | H55 | 1.089115 |
| C21 | H54 | 1.090031 |
| C21 | H56 | 1.091925 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29451247 | Eh |
| Nuclear Repulsion | 1889.37166594 | Eh |
| Electronic Energy | -2801.66617840 | Eh |
| One Electron Energy | -4991.75412193 | Eh |
| Two Electron Energy | 2190.08794353 | Eh |
| Potential Energy | -1820.13666259 | Eh |
| Kinetic Energy | 907.84215012 | Eh |
| Virial Ratio | 2.00490434 | |
| Dispersion correction | -0.029393697 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.90703 | -2.31797 | -0.41094 |
| y | -7.77760 | 7.30300 | -0.47460 |
| z | 0.35177 | -0.13756 | 0.21421 |
| μ [Debye] | 1.68604 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29451247 | Eh |
| Final Single Point Energy | -912.32390616 | |
| Nuclear Repulsion | 1889.37166594 | Eh |
| Dispersion correction | -0.029393697 | Eh |
Report data
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