GENERAL INFO
| Title: | spiroxamine_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434159 |
| 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 | 1.412434 |
| O1 | C5 | 1.416820 |
| O2 | C12 | 1.401487 |
| O2 | C5 | 1.404662 |
| N3 | C18 | 1.449691 |
| N3 | C16 | 1.441974 |
| N3 | C17 | 1.452486 |
| C4 | C7 | 1.532582 |
| C4 | H22 | 1.100957 |
| C4 | C6 | 1.532065 |
| C4 | C8 | 1.552334 |
| C5 | C10 | 1.526276 |
| C5 | C9 | 1.518549 |
| C6 | H23 | 1.090996 |
| C6 | C9 | 1.525397 |
| C6 | H24 | 1.093724 |
| C7 | H26 | 1.091353 |
| C7 | C10 | 1.526126 |
| C7 | H25 | 1.093337 |
| C8 | C15 | 1.532783 |
| C8 | C13 | 1.530799 |
| C8 | C14 | 1.532427 |
| C9 | H28 | 1.094437 |
| C9 | H27 | 1.092613 |
| C10 | H30 | 1.094362 |
| C10 | H29 | 1.094342 |
| C11 | H31 | 1.099350 |
| C11 | C12 | 1.527546 |
| C11 | C16 | 1.526569 |
| C12 | H33 | 1.090836 |
| C12 | H32 | 1.100453 |
| C13 | H35 | 1.090926 |
| C13 | H36 | 1.091974 |
| C13 | H34 | 1.090787 |
| C14 | H38 | 1.090087 |
| C14 | H39 | 1.091753 |
| C14 | H37 | 1.092594 |
| C15 | H42 | 1.092384 |
| C15 | H41 | 1.091729 |
| C15 | H40 | 1.090177 |
| C16 | H43 | 1.096709 |
| C16 | H44 | 1.094469 |
| C17 | H46 | 1.099305 |
| C17 | H45 | 1.093106 |
| C17 | C19 | 1.522901 |
| C18 | H48 | 1.101913 |
| C18 | H47 | 1.093414 |
| C18 | C20 | 1.521821 |
| C19 | H50 | 1.093371 |
| C19 | H49 | 1.092903 |
| C19 | C21 | 1.521323 |
| C20 | H53 | 1.089664 |
| C20 | H52 | 1.090176 |
| C20 | H51 | 1.089190 |
| C21 | H55 | 1.090140 |
| C21 | H54 | 1.089198 |
| C21 | H56 | 1.091261 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29481719 | Eh |
| Nuclear Repulsion | 1942.84460763 | Eh |
| Electronic Energy | -2855.13942482 | Eh |
| One Electron Energy | -5098.71379426 | Eh |
| Two Electron Energy | 2243.57436945 | Eh |
| Potential Energy | -1820.12895283 | Eh |
| Kinetic Energy | 907.83413564 | Eh |
| Virial Ratio | 2.00491354 | |
| Dispersion correction | -0.030802441 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.90303 | -3.04602 | -0.14298 |
| y | -16.61810 | 16.67485 | 0.05675 |
| z | -1.45697 | 1.44515 | -0.01181 |
| μ [Debye] | 0.39217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29481719 | Eh |
| Final Single Point Energy | -912.32561963 | |
| Nuclear Repulsion | 1942.84460763 | Eh |
| Dispersion correction | -0.030802441 | Eh |
Report data
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