GENERAL INFO
| Title: | spiroxamine_CONF531_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434036 |
| 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 | 1.410805 |
| O1 | C5 | 1.416517 |
| O2 | C12 | 1.405436 |
| O2 | C5 | 1.399704 |
| N3 | C16 | 1.445669 |
| N3 | C17 | 1.456342 |
| N3 | C18 | 1.451169 |
| C4 | H22 | 1.101052 |
| C4 | C6 | 1.532243 |
| C4 | C8 | 1.551568 |
| C4 | C7 | 1.531989 |
| C5 | C10 | 1.529195 |
| C5 | C9 | 1.517398 |
| C6 | H24 | 1.093558 |
| C6 | H23 | 1.091146 |
| C6 | C9 | 1.526300 |
| C7 | H25 | 1.093369 |
| C7 | H26 | 1.091420 |
| C7 | C10 | 1.524856 |
| C8 | C15 | 1.530764 |
| C8 | C14 | 1.532580 |
| C8 | C13 | 1.532438 |
| C9 | H28 | 1.094205 |
| C9 | H27 | 1.092359 |
| C10 | H30 | 1.094318 |
| C10 | H29 | 1.094523 |
| C11 | H31 | 1.097906 |
| C11 | C12 | 1.533185 |
| C11 | C16 | 1.520985 |
| C12 | H32 | 1.098094 |
| C12 | H33 | 1.090203 |
| C13 | H36 | 1.090262 |
| C13 | H34 | 1.092724 |
| C13 | H35 | 1.091771 |
| C14 | H38 | 1.092477 |
| C14 | H39 | 1.091765 |
| C14 | H37 | 1.090214 |
| C15 | H41 | 1.090873 |
| C15 | H40 | 1.090790 |
| C15 | H42 | 1.092009 |
| C16 | H43 | 1.092629 |
| C16 | H44 | 1.102028 |
| C17 | H45 | 1.096143 |
| C17 | H46 | 1.096612 |
| C17 | C19 | 1.525491 |
| C18 | H48 | 1.102734 |
| C18 | C20 | 1.519736 |
| C18 | H47 | 1.091357 |
| C19 | H50 | 1.093787 |
| C19 | H49 | 1.094016 |
| C19 | C21 | 1.520081 |
| C20 | H51 | 1.090748 |
| C20 | H52 | 1.090314 |
| C20 | H53 | 1.090466 |
| C21 | H55 | 1.092102 |
| C21 | H56 | 1.090003 |
| C21 | H54 | 1.090154 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29365740 | Eh |
| Nuclear Repulsion | 1899.53965233 | Eh |
| Electronic Energy | -2811.83330973 | Eh |
| One Electron Energy | -5012.03633464 | Eh |
| Two Electron Energy | 2200.20302491 | Eh |
| Potential Energy | -1820.14153097 | Eh |
| Kinetic Energy | 907.84787357 | Eh |
| Virial Ratio | 2.00489706 | |
| Dispersion correction | -0.029939012 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.73787 | -2.15458 | -0.41671 |
| y | -8.28440 | 7.78539 | -0.49901 |
| z | 3.80685 | -3.67076 | 0.13609 |
| μ [Debye] | 1.68830 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.2936574 | Eh |
| Final Single Point Energy | -912.32359641 | |
| Nuclear Repulsion | 1899.53965233 | Eh |
| Dispersion correction | -0.029939012 | Eh |
Report data
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