GENERAL INFO
| Title: | spiroxamine_CONF528_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434038 |
| 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 | 1.410493 |
| O1 | C5 | 1.415774 |
| O2 | C12 | 1.405515 |
| O2 | C5 | 1.401054 |
| N3 | C16 | 1.446566 |
| N3 | C17 | 1.457270 |
| N3 | C18 | 1.451823 |
| C4 | H22 | 1.101003 |
| C4 | C6 | 1.532010 |
| C4 | C7 | 1.532750 |
| C4 | C8 | 1.552168 |
| C5 | C9 | 1.517862 |
| C5 | C10 | 1.528995 |
| C6 | C9 | 1.526052 |
| C6 | H23 | 1.090943 |
| C6 | H24 | 1.093112 |
| C7 | H25 | 1.093472 |
| C7 | H26 | 1.091247 |
| C7 | C10 | 1.525581 |
| C8 | C14 | 1.530423 |
| C8 | C13 | 1.532920 |
| C8 | C15 | 1.532426 |
| C9 | H28 | 1.094187 |
| C9 | H27 | 1.092319 |
| C10 | H30 | 1.094483 |
| C10 | H29 | 1.094501 |
| C11 | H31 | 1.097550 |
| C11 | C12 | 1.533397 |
| C11 | C16 | 1.521430 |
| C12 | H32 | 1.098033 |
| C12 | H33 | 1.090001 |
| C13 | H34 | 1.092531 |
| C13 | H36 | 1.091745 |
| C13 | H35 | 1.090158 |
| C14 | H39 | 1.090705 |
| C14 | H37 | 1.090807 |
| C14 | H38 | 1.091977 |
| C15 | H40 | 1.090216 |
| C15 | H41 | 1.092614 |
| C15 | H42 | 1.091802 |
| C16 | H44 | 1.101917 |
| C16 | H43 | 1.092650 |
| C17 | H45 | 1.096069 |
| C17 | H46 | 1.096284 |
| C17 | C19 | 1.525628 |
| C18 | H47 | 1.091306 |
| C18 | C20 | 1.520033 |
| C18 | H48 | 1.102714 |
| C19 | C21 | 1.520067 |
| C19 | H49 | 1.093921 |
| C19 | H50 | 1.093665 |
| C20 | H53 | 1.090405 |
| C20 | H51 | 1.090032 |
| C20 | H52 | 1.090195 |
| C21 | H56 | 1.092012 |
| C21 | H54 | 1.089967 |
| C21 | H55 | 1.090220 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29377531 | Eh |
| Nuclear Repulsion | 1898.46972864 | Eh |
| Electronic Energy | -2810.76350394 | Eh |
| One Electron Energy | -5009.89937577 | Eh |
| Two Electron Energy | 2199.13587183 | Eh |
| Potential Energy | -1820.13503123 | Eh |
| Kinetic Energy | 907.84125592 | Eh |
| Virial Ratio | 2.00490451 | |
| Dispersion correction | -0.029876521 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.50075 | -1.92554 | -0.42479 |
| y | -8.99249 | 8.47618 | -0.51631 |
| z | 0.89673 | -0.91705 | -0.02032 |
| μ [Debye] | 1.70023 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29377531 | Eh |
| Final Single Point Energy | -912.32365183 | |
| Nuclear Repulsion | 1898.46972864 | Eh |
| Dispersion correction | -0.029876521 | Eh |
Report data
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