GENERAL INFO
| Title: | spiroxamine_CONF710_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434013 |
| 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 | 1.413293 |
| O1 | C11 | 1.409517 |
| O2 | C5 | 1.404377 |
| O2 | C12 | 1.401942 |
| N3 | C16 | 1.444484 |
| N3 | C17 | 1.449379 |
| N3 | C18 | 1.448887 |
| C4 | H22 | 1.101042 |
| C4 | C7 | 1.531889 |
| C4 | C6 | 1.532478 |
| C4 | C8 | 1.552684 |
| C5 | C10 | 1.528541 |
| C5 | C9 | 1.517786 |
| C6 | H24 | 1.093140 |
| C6 | C9 | 1.525654 |
| C6 | H23 | 1.091202 |
| C7 | C10 | 1.525664 |
| C7 | H26 | 1.091335 |
| C7 | H25 | 1.093063 |
| C8 | C14 | 1.532499 |
| C8 | C15 | 1.530727 |
| C8 | C13 | 1.532588 |
| C9 | H28 | 1.094350 |
| C9 | H27 | 1.092300 |
| C10 | H29 | 1.094487 |
| C10 | H30 | 1.094573 |
| C11 | C16 | 1.519326 |
| C11 | C12 | 1.533380 |
| C11 | H31 | 1.097561 |
| C12 | H32 | 1.100285 |
| C12 | H33 | 1.090947 |
| C13 | H35 | 1.090140 |
| C13 | H34 | 1.091827 |
| C13 | H36 | 1.092528 |
| C14 | H39 | 1.092639 |
| C14 | H37 | 1.091833 |
| C14 | H38 | 1.090216 |
| C15 | H40 | 1.090596 |
| C15 | H41 | 1.091955 |
| C15 | H42 | 1.091213 |
| C16 | H44 | 1.092858 |
| C16 | H43 | 1.104714 |
| C17 | H46 | 1.093927 |
| C17 | H45 | 1.103446 |
| C17 | C19 | 1.524793 |
| C18 | C20 | 1.519975 |
| C18 | H47 | 1.103411 |
| C18 | H48 | 1.091495 |
| C19 | H50 | 1.093614 |
| C19 | H49 | 1.093454 |
| C19 | C21 | 1.521148 |
| C20 | H53 | 1.089532 |
| C20 | H51 | 1.090351 |
| C20 | H52 | 1.090475 |
| C21 | H55 | 1.089100 |
| C21 | H54 | 1.090163 |
| C21 | H56 | 1.092023 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29416243 | Eh |
| Nuclear Repulsion | 1948.48449986 | Eh |
| Electronic Energy | -2860.77866229 | Eh |
| One Electron Energy | -5110.11719033 | Eh |
| Two Electron Energy | 2249.33852804 | Eh |
| Potential Energy | -1820.13405753 | Eh |
| Kinetic Energy | 907.83989509 | Eh |
| Virial Ratio | 2.00490645 | |
| Dispersion correction | -0.030788613 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.71213 | -5.12770 | -0.41557 |
| y | -16.17494 | 16.06963 | -0.10531 |
| z | 0.47617 | -0.04764 | 0.42852 |
| μ [Debye] | 1.54072 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29416243 | Eh |
| Final Single Point Energy | -912.32495105 | |
| Nuclear Repulsion | 1948.48449986 | Eh |
| Dispersion correction | -0.030788613 | Eh |
Report data
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