GENERAL INFO
| Title: | spiroxamine_CONF481_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434049 |
| 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 | 1.413410 |
| O1 | C5 | 1.416876 |
| O2 | C12 | 1.405608 |
| O2 | C5 | 1.401741 |
| N3 | C16 | 1.453252 |
| N3 | C18 | 1.451084 |
| N3 | C17 | 1.448604 |
| C4 | H22 | 1.101084 |
| C4 | C6 | 1.532336 |
| C4 | C7 | 1.532216 |
| C4 | C8 | 1.552116 |
| C5 | C10 | 1.529154 |
| C5 | C9 | 1.518000 |
| C6 | H24 | 1.093562 |
| C6 | H23 | 1.091011 |
| C6 | C9 | 1.526526 |
| C7 | H26 | 1.091362 |
| C7 | H25 | 1.093459 |
| C7 | C10 | 1.524773 |
| C8 | C13 | 1.530506 |
| C8 | C14 | 1.532591 |
| C8 | C15 | 1.532838 |
| C9 | H28 | 1.094312 |
| C9 | H27 | 1.092372 |
| C10 | H30 | 1.094190 |
| C10 | H29 | 1.094469 |
| C11 | H31 | 1.096003 |
| C11 | C12 | 1.529831 |
| C11 | C16 | 1.522905 |
| C12 | H33 | 1.089154 |
| C12 | H32 | 1.099243 |
| C13 | H35 | 1.090667 |
| C13 | H34 | 1.092003 |
| C13 | H36 | 1.090939 |
| C14 | H38 | 1.091870 |
| C14 | H39 | 1.092673 |
| C14 | H37 | 1.090209 |
| C15 | H42 | 1.090065 |
| C15 | H40 | 1.091746 |
| C15 | H41 | 1.092436 |
| C16 | H43 | 1.095259 |
| C16 | H44 | 1.098149 |
| C17 | H46 | 1.094755 |
| C17 | H45 | 1.103751 |
| C17 | C19 | 1.522268 |
| C18 | C20 | 1.527509 |
| C18 | H48 | 1.093705 |
| C18 | H47 | 1.093260 |
| C19 | H49 | 1.093196 |
| C19 | H50 | 1.092874 |
| C19 | C21 | 1.522165 |
| C20 | H52 | 1.091570 |
| C20 | H53 | 1.090740 |
| C20 | H51 | 1.090387 |
| C21 | H56 | 1.091350 |
| C21 | H54 | 1.091285 |
| C21 | H55 | 1.089566 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29473518 | Eh |
| Nuclear Repulsion | 1879.71457293 | Eh |
| Electronic Energy | -2792.00930811 | Eh |
| One Electron Energy | -4972.44407112 | Eh |
| Two Electron Energy | 2180.43476301 | Eh |
| Potential Energy | -1820.12611700 | Eh |
| Kinetic Energy | 907.83138182 | Eh |
| Virial Ratio | 2.00491650 | |
| Dispersion correction | -0.028506560 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.47150 | -1.92305 | -0.45155 |
| y | -12.63334 | 12.19542 | -0.43792 |
| z | 0.73580 | -0.45918 | 0.27662 |
| μ [Debye] | 1.74663 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29473518 | Eh |
| Final Single Point Energy | -912.32324174 | |
| Nuclear Repulsion | 1879.71457293 | Eh |
| Dispersion correction | -0.028506560 | Eh |
Report data
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