GENERAL INFO
| Title: | spiroxamine_CONF547_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434033 |
| 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 | 1.412557 |
| O1 | C5 | 1.418369 |
| O2 | C12 | 1.404165 |
| O2 | C5 | 1.405246 |
| N3 | C16 | 1.444561 |
| N3 | C18 | 1.450165 |
| N3 | C17 | 1.458278 |
| C4 | C7 | 1.531881 |
| C4 | H22 | 1.101033 |
| C4 | C6 | 1.532012 |
| C4 | C8 | 1.551361 |
| C5 | C10 | 1.521356 |
| C5 | C9 | 1.524919 |
| C6 | H23 | 1.091287 |
| C6 | C9 | 1.525774 |
| C6 | H24 | 1.093452 |
| C7 | C10 | 1.525262 |
| C7 | H25 | 1.094280 |
| C7 | H26 | 1.091123 |
| C8 | C15 | 1.532706 |
| C8 | C14 | 1.532846 |
| C8 | C13 | 1.530544 |
| C9 | H28 | 1.094424 |
| C9 | H27 | 1.093741 |
| C10 | H30 | 1.093237 |
| C10 | H29 | 1.094405 |
| C11 | C12 | 1.526762 |
| C11 | H31 | 1.094171 |
| C11 | C16 | 1.526820 |
| C12 | H32 | 1.091895 |
| C12 | H33 | 1.097870 |
| C13 | H34 | 1.092043 |
| C13 | H36 | 1.090816 |
| C13 | H35 | 1.091041 |
| C14 | H38 | 1.090060 |
| C14 | H39 | 1.091705 |
| C14 | H37 | 1.092535 |
| C15 | H40 | 1.092659 |
| C15 | H42 | 1.091774 |
| C15 | H41 | 1.090233 |
| C16 | H44 | 1.103954 |
| C16 | H43 | 1.094209 |
| C17 | H46 | 1.098578 |
| C17 | H45 | 1.093819 |
| C17 | C19 | 1.523089 |
| C18 | H47 | 1.104024 |
| C18 | H48 | 1.092840 |
| C18 | C20 | 1.519756 |
| C19 | C21 | 1.521739 |
| C19 | H49 | 1.091351 |
| C19 | H50 | 1.092631 |
| C20 | H51 | 1.090421 |
| C20 | H53 | 1.089808 |
| C20 | H52 | 1.090394 |
| C21 | H54 | 1.089981 |
| C21 | H55 | 1.091856 |
| C21 | H56 | 1.091935 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29299945 | Eh |
| Nuclear Repulsion | 1950.05248491 | Eh |
| Electronic Energy | -2862.34548436 | Eh |
| One Electron Energy | -5113.21435278 | Eh |
| Two Electron Energy | 2250.86886842 | Eh |
| Potential Energy | -1820.12053324 | Eh |
| Kinetic Energy | 907.82753379 | Eh |
| Virial Ratio | 2.00491885 | |
| Dispersion correction | -0.031450753 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.10300 | -4.34987 | -0.24687 |
| y | -17.76648 | 17.91384 | 0.14736 |
| z | 0.06480 | -0.08653 | -0.02172 |
| μ [Debye] | 0.73287 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29299945 | Eh |
| Final Single Point Energy | -912.3244502 | |
| Nuclear Repulsion | 1950.05248491 | Eh |
| Dispersion correction | -0.031450753 | Eh |
Report data
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