GENERAL INFO
| Title: | spiroxamine_CONF145_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434140 |
| 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 | 1.413487 |
| O1 | C5 | 1.418865 |
| O2 | C12 | 1.406575 |
| O2 | C5 | 1.403442 |
| N3 | C18 | 1.450627 |
| N3 | C17 | 1.448099 |
| N3 | C16 | 1.451165 |
| C4 | C7 | 1.532693 |
| C4 | H22 | 1.100998 |
| C4 | C6 | 1.532327 |
| C4 | C8 | 1.552363 |
| C5 | C10 | 1.519603 |
| C5 | C9 | 1.527057 |
| C6 | H23 | 1.091239 |
| C6 | C9 | 1.525744 |
| C6 | H24 | 1.093338 |
| C7 | C10 | 1.525498 |
| C7 | H26 | 1.091120 |
| C7 | H25 | 1.093505 |
| C8 | C15 | 1.532799 |
| C8 | C13 | 1.530186 |
| C8 | C14 | 1.532806 |
| C9 | H27 | 1.093722 |
| C9 | H28 | 1.094439 |
| C10 | H30 | 1.092951 |
| C10 | H29 | 1.094315 |
| C11 | H31 | 1.093740 |
| C11 | C12 | 1.524085 |
| C11 | C16 | 1.528981 |
| C12 | H33 | 1.097909 |
| C12 | H32 | 1.090075 |
| C13 | H34 | 1.092044 |
| C13 | H36 | 1.090730 |
| C13 | H35 | 1.090820 |
| C14 | H38 | 1.090139 |
| C14 | H39 | 1.091797 |
| C14 | H37 | 1.092519 |
| C15 | H40 | 1.090138 |
| C15 | H41 | 1.091820 |
| C15 | H42 | 1.092639 |
| C16 | H44 | 1.098000 |
| C16 | H43 | 1.095077 |
| C17 | H46 | 1.094821 |
| C17 | H45 | 1.103731 |
| C17 | C19 | 1.522417 |
| C18 | H47 | 1.093322 |
| C18 | H48 | 1.094017 |
| C18 | C20 | 1.527601 |
| C19 | H50 | 1.092942 |
| C19 | H49 | 1.093675 |
| C19 | C21 | 1.522439 |
| C20 | H51 | 1.090670 |
| C20 | H53 | 1.091291 |
| C20 | H52 | 1.090422 |
| C21 | H55 | 1.089661 |
| C21 | H56 | 1.091230 |
| C21 | H54 | 1.091223 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29588593 | Eh |
| Nuclear Repulsion | 1875.68814271 | Eh |
| Electronic Energy | -2787.98402864 | Eh |
| One Electron Energy | -4964.48839876 | Eh |
| Two Electron Energy | 2176.50437011 | Eh |
| Potential Energy | -1820.12259976 | Eh |
| Kinetic Energy | 907.82671383 | Eh |
| Virial Ratio | 2.00492294 | |
| Dispersion correction | -0.028326298 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.22223 | -2.61630 | -0.39407 |
| y | -10.49651 | 10.30474 | -0.19178 |
| z | 1.60960 | -1.65352 | -0.04393 |
| μ [Debye] | 1.11955 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29588593 | Eh |
| Final Single Point Energy | -912.32421223 | |
| Nuclear Repulsion | 1875.68814271 | Eh |
| Dispersion correction | -0.028326298 | Eh |
Report data
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