GENERAL INFO
| Title: | spiroxamine_CONF43_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434060 |
| 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 | 1.414792 |
| O1 | C5 | 1.415374 |
| O2 | C12 | 1.400295 |
| O2 | C5 | 1.403681 |
| N3 | C18 | 1.451510 |
| N3 | C16 | 1.444171 |
| N3 | C17 | 1.452805 |
| C4 | H22 | 1.101013 |
| C4 | C7 | 1.531825 |
| C4 | C6 | 1.531760 |
| C4 | C8 | 1.551479 |
| C5 | C10 | 1.529027 |
| C5 | C9 | 1.518473 |
| C6 | H23 | 1.090895 |
| C6 | C9 | 1.525748 |
| C6 | H24 | 1.094027 |
| C7 | H26 | 1.091259 |
| C7 | C10 | 1.526146 |
| C7 | H25 | 1.093951 |
| C8 | C13 | 1.532463 |
| C8 | C14 | 1.529651 |
| C8 | C15 | 1.533088 |
| C9 | H28 | 1.094285 |
| C9 | H27 | 1.092290 |
| C10 | H30 | 1.094302 |
| C10 | H29 | 1.094382 |
| C11 | H31 | 1.096911 |
| C11 | C12 | 1.532925 |
| C11 | C16 | 1.520364 |
| C12 | H32 | 1.100055 |
| C12 | H33 | 1.090699 |
| C13 | H34 | 1.092451 |
| C13 | H36 | 1.091745 |
| C13 | H35 | 1.090202 |
| C14 | H37 | 1.091156 |
| C14 | H39 | 1.092041 |
| C14 | H38 | 1.090739 |
| C15 | H41 | 1.090232 |
| C15 | H40 | 1.091757 |
| C15 | H42 | 1.092624 |
| C16 | H44 | 1.105104 |
| C16 | H43 | 1.096552 |
| C17 | H45 | 1.093440 |
| C17 | C19 | 1.529216 |
| C17 | H46 | 1.090657 |
| C18 | H48 | 1.094115 |
| C18 | C20 | 1.518768 |
| C18 | H47 | 1.103039 |
| C19 | H50 | 1.093034 |
| C19 | H49 | 1.094152 |
| C19 | C21 | 1.521851 |
| C20 | H53 | 1.089960 |
| C20 | H51 | 1.090135 |
| C20 | H52 | 1.090097 |
| C21 | H56 | 1.091457 |
| C21 | H54 | 1.091711 |
| C21 | H55 | 1.090255 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29510609 | Eh |
| Nuclear Repulsion | 1948.43124009 | Eh |
| Electronic Energy | -2860.72634618 | Eh |
| One Electron Energy | -5109.81204991 | Eh |
| Two Electron Energy | 2249.08570374 | Eh |
| Potential Energy | -1820.12053029 | Eh |
| Kinetic Energy | 907.82542420 | Eh |
| Virial Ratio | 2.00492350 | |
| Dispersion correction | -0.031473338 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.70030 | -3.92288 | -0.22258 |
| y | -19.27543 | 19.09157 | -0.18385 |
| z | 0.75718 | -0.37679 | 0.38038 |
| μ [Debye] | 1.21379 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29510609 | Eh |
| Final Single Point Energy | -912.32657943 | |
| Nuclear Repulsion | 1948.43124009 | Eh |
| Dispersion correction | -0.031473338 | Eh |
Report data
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