GENERAL INFO
| Title: | spiroxamine_CONF37_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434070 |
| 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 | 1.419287 |
| O1 | C11 | 1.409639 |
| O2 | C12 | 1.403598 |
| O2 | C5 | 1.403951 |
| N3 | C17 | 1.448386 |
| N3 | C16 | 1.447731 |
| N3 | C18 | 1.452580 |
| C4 | H22 | 1.100966 |
| C4 | C6 | 1.531930 |
| C4 | C8 | 1.551495 |
| C4 | C7 | 1.531991 |
| C5 | C10 | 1.526520 |
| C5 | C9 | 1.519487 |
| C6 | H23 | 1.091027 |
| C6 | C9 | 1.525812 |
| C6 | H24 | 1.093779 |
| C7 | H26 | 1.091544 |
| C7 | H25 | 1.093655 |
| C7 | C10 | 1.525729 |
| C8 | C15 | 1.532860 |
| C8 | C13 | 1.532634 |
| C8 | C14 | 1.529984 |
| C9 | H27 | 1.092550 |
| C9 | H28 | 1.094390 |
| C10 | H29 | 1.094516 |
| C10 | H30 | 1.093398 |
| C11 | H31 | 1.100399 |
| C11 | C16 | 1.523325 |
| C11 | C12 | 1.524642 |
| C12 | H33 | 1.091246 |
| C12 | H32 | 1.097233 |
| C13 | H34 | 1.092500 |
| C13 | H36 | 1.091889 |
| C13 | H35 | 1.090211 |
| C14 | H39 | 1.092064 |
| C14 | H37 | 1.091025 |
| C14 | H38 | 1.090885 |
| C15 | H42 | 1.090126 |
| C15 | H40 | 1.092659 |
| C15 | H41 | 1.091772 |
| C16 | H43 | 1.098052 |
| C16 | H44 | 1.095639 |
| C17 | H46 | 1.095150 |
| C17 | H45 | 1.093957 |
| C17 | C19 | 1.529836 |
| C18 | H48 | 1.089657 |
| C18 | H47 | 1.103031 |
| C18 | C20 | 1.518135 |
| C19 | H49 | 1.093560 |
| C19 | H50 | 1.094348 |
| C19 | C21 | 1.521974 |
| C20 | H51 | 1.089986 |
| C20 | H53 | 1.090521 |
| C20 | H52 | 1.090149 |
| C21 | H56 | 1.091405 |
| C21 | H54 | 1.089703 |
| C21 | H55 | 1.091415 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29535533 | Eh |
| Nuclear Repulsion | 1935.75894891 | Eh |
| Electronic Energy | -2848.05430424 | Eh |
| One Electron Energy | -5084.72731786 | Eh |
| Two Electron Energy | 2236.67301362 | Eh |
| Potential Energy | -1820.13002751 | Eh |
| Kinetic Energy | 907.83467218 | Eh |
| Virial Ratio | 2.00491354 | |
| Dispersion correction | -0.031055599 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.33256 | -1.92542 | -0.59286 |
| y | -16.52219 | 16.18460 | -0.33758 |
| z | 1.43409 | -1.58193 | -0.14784 |
| μ [Debye] | 1.77435 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29535533 | Eh |
| Final Single Point Energy | -912.32641093 | |
| Nuclear Repulsion | 1935.75894891 | Eh |
| Dispersion correction | -0.031055599 | Eh |
Report data
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