GENERAL INFO
| Title: | spiroxamine_CONF196_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434116 |
| 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 | 1.417635 |
| O1 | C11 | 1.414423 |
| O2 | C5 | 1.404662 |
| O2 | C12 | 1.401870 |
| N3 | C17 | 1.448637 |
| N3 | C18 | 1.452740 |
| N3 | C16 | 1.444404 |
| C4 | C7 | 1.532124 |
| C4 | H22 | 1.100995 |
| C4 | C6 | 1.532836 |
| C4 | C8 | 1.552140 |
| C5 | C10 | 1.527476 |
| C5 | C9 | 1.518161 |
| C6 | H23 | 1.091110 |
| C6 | C9 | 1.526192 |
| C6 | H24 | 1.093338 |
| C7 | C10 | 1.525399 |
| C7 | H25 | 1.093408 |
| C7 | H26 | 1.091125 |
| C8 | C14 | 1.532927 |
| C8 | C13 | 1.530713 |
| C8 | C15 | 1.533039 |
| C9 | H28 | 1.094410 |
| C9 | H27 | 1.092480 |
| C10 | H29 | 1.094415 |
| C10 | H30 | 1.094225 |
| C11 | H31 | 1.098477 |
| C11 | C16 | 1.527491 |
| C11 | C12 | 1.526412 |
| C12 | H32 | 1.100765 |
| C12 | H33 | 1.090847 |
| C13 | H35 | 1.091153 |
| C13 | H36 | 1.090740 |
| C13 | H34 | 1.091979 |
| C14 | H38 | 1.090112 |
| C14 | H39 | 1.091835 |
| C14 | H37 | 1.092506 |
| C15 | H42 | 1.092514 |
| C15 | H41 | 1.091776 |
| C15 | H40 | 1.090140 |
| C16 | H44 | 1.093903 |
| C16 | H43 | 1.094925 |
| C17 | H46 | 1.093919 |
| C17 | C19 | 1.525659 |
| C17 | H45 | 1.103410 |
| C18 | H47 | 1.093343 |
| C18 | H48 | 1.100189 |
| C18 | C20 | 1.518348 |
| C19 | H50 | 1.093803 |
| C19 | H49 | 1.093167 |
| C19 | C21 | 1.521219 |
| C20 | H51 | 1.090405 |
| C20 | H53 | 1.088897 |
| C20 | H52 | 1.090411 |
| C21 | H55 | 1.091236 |
| C21 | H56 | 1.090180 |
| C21 | H54 | 1.088949 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29452351 | Eh |
| Nuclear Repulsion | 1928.20680083 | Eh |
| Electronic Energy | -2840.50132434 | Eh |
| One Electron Energy | -5069.39045033 | Eh |
| Two Electron Energy | 2228.88912598 | Eh |
| Potential Energy | -1820.12124055 | Eh |
| Kinetic Energy | 907.82671704 | Eh |
| Virial Ratio | 2.00492143 | |
| Dispersion correction | -0.030528975 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.34185 | -3.50156 | -0.15971 |
| y | -13.53493 | 13.52890 | -0.00603 |
| z | -0.90582 | 0.92529 | 0.01947 |
| μ [Debye] | 0.40925 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29452351 | Eh |
| Final Single Point Energy | -912.32505248 | |
| Nuclear Repulsion | 1928.20680083 | Eh |
| Dispersion correction | -0.030528975 | Eh |
Report data
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