GENERAL INFO
| Title: | spiroxamine_CONF499_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434045 |
| 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 | 1.419842 |
| O1 | C11 | 1.411893 |
| O2 | C5 | 1.402971 |
| O2 | C12 | 1.406701 |
| N3 | C16 | 1.448770 |
| N3 | C18 | 1.453606 |
| N3 | C17 | 1.451748 |
| C4 | C6 | 1.531990 |
| C4 | H22 | 1.101069 |
| C4 | C8 | 1.551743 |
| C4 | C7 | 1.532134 |
| C5 | C10 | 1.520150 |
| C5 | C9 | 1.526222 |
| C6 | C9 | 1.525749 |
| C6 | H23 | 1.091160 |
| C6 | H24 | 1.093564 |
| C7 | C10 | 1.525160 |
| C7 | H26 | 1.091185 |
| C7 | H25 | 1.093697 |
| C8 | C15 | 1.530535 |
| C8 | C14 | 1.532746 |
| C8 | C13 | 1.532838 |
| C9 | H28 | 1.094387 |
| C9 | H27 | 1.093880 |
| C10 | H29 | 1.094270 |
| C10 | H30 | 1.092988 |
| C11 | H31 | 1.094400 |
| C11 | C16 | 1.527009 |
| C11 | C12 | 1.524221 |
| C12 | H33 | 1.097919 |
| C12 | H32 | 1.090386 |
| C13 | H36 | 1.090270 |
| C13 | H35 | 1.091767 |
| C13 | H34 | 1.092592 |
| C14 | H38 | 1.091757 |
| C14 | H39 | 1.090063 |
| C14 | H37 | 1.092477 |
| C15 | H42 | 1.091992 |
| C15 | H40 | 1.090816 |
| C15 | H41 | 1.090889 |
| C16 | H43 | 1.094156 |
| C16 | H44 | 1.101951 |
| C17 | C19 | 1.522092 |
| C17 | H46 | 1.094289 |
| C17 | H45 | 1.104070 |
| C18 | H47 | 1.091147 |
| C18 | H48 | 1.092323 |
| C18 | C20 | 1.527542 |
| C19 | C21 | 1.522871 |
| C19 | H49 | 1.092948 |
| C19 | H50 | 1.092974 |
| C20 | H52 | 1.090487 |
| C20 | H51 | 1.090486 |
| C20 | H53 | 1.090755 |
| C21 | H54 | 1.089744 |
| C21 | H56 | 1.091462 |
| C21 | H55 | 1.091155 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29541102 | Eh |
| Nuclear Repulsion | 1863.37215006 | Eh |
| Electronic Energy | -2775.66756107 | Eh |
| One Electron Energy | -4939.80067801 | Eh |
| Two Electron Energy | 2164.13311694 | Eh |
| Potential Energy | -1820.12444592 | Eh |
| Kinetic Energy | 907.82903490 | Eh |
| Virial Ratio | 2.00491984 | |
| Dispersion correction | -0.028103641 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.63624 | -1.05987 | -0.42363 |
| y | -9.84057 | 9.70761 | -0.13296 |
| z | -2.41255 | 2.13218 | -0.28037 |
| μ [Debye] | 1.33475 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29541102 | Eh |
| Final Single Point Energy | -912.32351466 | |
| Nuclear Repulsion | 1863.37215006 | Eh |
| Dispersion correction | -0.028103641 | Eh |
Report data
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