GENERAL INFO
| Title: | spiroxamine_CONF272_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434093 |
| 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 | 1.411783 |
| O1 | C5 | 1.420193 |
| O2 | C12 | 1.406875 |
| O2 | C5 | 1.403223 |
| N3 | C16 | 1.444814 |
| N3 | C18 | 1.451802 |
| N3 | C17 | 1.455785 |
| C4 | H22 | 1.101034 |
| C4 | C6 | 1.532137 |
| C4 | C8 | 1.551423 |
| C4 | C7 | 1.532389 |
| C5 | C10 | 1.519846 |
| C5 | C9 | 1.526325 |
| C6 | H23 | 1.091117 |
| C6 | C9 | 1.525411 |
| C6 | H24 | 1.093572 |
| C7 | H26 | 1.091164 |
| C7 | H25 | 1.093602 |
| C7 | C10 | 1.525228 |
| C8 | C13 | 1.532641 |
| C8 | C14 | 1.530262 |
| C8 | C15 | 1.532537 |
| C9 | H27 | 1.093733 |
| C9 | H28 | 1.094400 |
| C10 | H30 | 1.092976 |
| C10 | H29 | 1.094421 |
| C11 | C12 | 1.522779 |
| C11 | H31 | 1.095438 |
| C11 | C16 | 1.526451 |
| C12 | H32 | 1.090105 |
| C12 | H33 | 1.098100 |
| C13 | H34 | 1.092618 |
| C13 | H35 | 1.090212 |
| C13 | H36 | 1.091742 |
| C14 | H39 | 1.092004 |
| C14 | H37 | 1.090776 |
| C14 | H38 | 1.090929 |
| C15 | H41 | 1.092566 |
| C15 | H40 | 1.090221 |
| C15 | H42 | 1.091709 |
| C16 | H43 | 1.092602 |
| C16 | H44 | 1.102121 |
| C17 | C19 | 1.525751 |
| C17 | H45 | 1.096016 |
| C17 | H46 | 1.096794 |
| C18 | H47 | 1.091359 |
| C18 | H48 | 1.102541 |
| C18 | C20 | 1.519899 |
| C19 | H49 | 1.093986 |
| C19 | H50 | 1.093814 |
| C19 | C21 | 1.520398 |
| C20 | H52 | 1.090167 |
| C20 | H53 | 1.090226 |
| C20 | H51 | 1.090415 |
| C21 | H54 | 1.090283 |
| C21 | H56 | 1.090005 |
| C21 | H55 | 1.092092 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29483722 | Eh |
| Nuclear Repulsion | 1888.90568735 | Eh |
| Electronic Energy | -2801.20052457 | Eh |
| One Electron Energy | -4990.88143488 | Eh |
| Two Electron Energy | 2189.68091032 | Eh |
| Potential Energy | -1820.13751403 | Eh |
| Kinetic Energy | 907.84267681 | Eh |
| Virial Ratio | 2.00490411 | |
| Dispersion correction | -0.029516026 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.91108 | -2.25406 | -0.34298 |
| y | -4.26759 | 4.03310 | -0.23449 |
| z | -0.29834 | 0.12807 | -0.17026 |
| μ [Debye] | 1.14129 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29483722 | Eh |
| Final Single Point Energy | -912.32435325 | |
| Nuclear Repulsion | 1888.90568735 | Eh |
| Dispersion correction | -0.029516026 | Eh |
Report data
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