GENERAL INFO
| Title: | spiroxamine_CONF418_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434061 |
| 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 | 1.418636 |
| O1 | C11 | 1.412332 |
| O2 | C5 | 1.401558 |
| O2 | C12 | 1.406636 |
| N3 | C16 | 1.448529 |
| N3 | C18 | 1.452364 |
| N3 | C17 | 1.451185 |
| C4 | C7 | 1.532895 |
| C4 | H22 | 1.101081 |
| C4 | C6 | 1.532581 |
| C4 | C8 | 1.552399 |
| C5 | C9 | 1.527921 |
| C5 | C10 | 1.518589 |
| C6 | H23 | 1.091226 |
| C6 | C9 | 1.525533 |
| C6 | H24 | 1.093322 |
| C7 | H26 | 1.091097 |
| C7 | C10 | 1.525621 |
| C7 | H25 | 1.093645 |
| C8 | C13 | 1.532834 |
| C8 | C14 | 1.530381 |
| C8 | C15 | 1.532654 |
| C9 | H27 | 1.093974 |
| C9 | H28 | 1.094471 |
| C10 | H29 | 1.094255 |
| C10 | H30 | 1.092727 |
| C11 | C12 | 1.527436 |
| C11 | H31 | 1.095006 |
| C11 | C16 | 1.526317 |
| C12 | H32 | 1.090361 |
| C12 | H33 | 1.097701 |
| C13 | H35 | 1.090009 |
| C13 | H36 | 1.091840 |
| C13 | H34 | 1.092626 |
| C14 | H39 | 1.092114 |
| C14 | H37 | 1.090716 |
| C14 | H38 | 1.090998 |
| C15 | H40 | 1.090261 |
| C15 | H42 | 1.092024 |
| C15 | H41 | 1.092668 |
| C16 | H44 | 1.102020 |
| C16 | H43 | 1.094502 |
| C17 | H46 | 1.093904 |
| C17 | C19 | 1.529878 |
| C17 | H45 | 1.092995 |
| C18 | H47 | 1.102599 |
| C18 | H48 | 1.093290 |
| C18 | C20 | 1.519298 |
| C19 | H50 | 1.093602 |
| C19 | C21 | 1.522404 |
| C19 | H49 | 1.093758 |
| C20 | H51 | 1.089861 |
| C20 | H53 | 1.089684 |
| C20 | H52 | 1.090040 |
| C21 | H56 | 1.091628 |
| C21 | H54 | 1.091676 |
| C21 | H55 | 1.089702 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29541138 | Eh |
| Nuclear Repulsion | 1869.14036760 | Eh |
| Electronic Energy | -2781.43577899 | Eh |
| One Electron Energy | -4951.31031565 | Eh |
| Two Electron Energy | 2169.87453666 | Eh |
| Potential Energy | -1820.12060359 | Eh |
| Kinetic Energy | 907.82519221 | Eh |
| Virial Ratio | 2.00492410 | |
| Dispersion correction | -0.028226433 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.87572 | -1.24088 | -0.36516 |
| y | -10.66293 | 10.34866 | -0.31427 |
| z | -1.31954 | 1.11743 | -0.20211 |
| μ [Debye] | 1.32796 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29541138 | Eh |
| Final Single Point Energy | -912.32363782 | |
| Nuclear Repulsion | 1869.1403676 | Eh |
| Dispersion correction | -0.028226433 | Eh |
Report data
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