GENERAL INFO
| Title: | spiroxamine_CONF185_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434123 |
| 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 | 1.410057 |
| O1 | C5 | 1.417642 |
| O2 | C12 | 1.405140 |
| O2 | C5 | 1.401592 |
| N3 | C18 | 1.454321 |
| N3 | C16 | 1.450091 |
| N3 | C17 | 1.453329 |
| C4 | H22 | 1.100773 |
| C4 | C6 | 1.532532 |
| C4 | C7 | 1.532366 |
| C4 | C8 | 1.551986 |
| C5 | C10 | 1.527340 |
| C5 | C9 | 1.517653 |
| C6 | C9 | 1.526661 |
| C6 | H23 | 1.091085 |
| C6 | H24 | 1.093162 |
| C7 | C10 | 1.525706 |
| C7 | H25 | 1.093004 |
| C7 | H26 | 1.091155 |
| C8 | C14 | 1.531044 |
| C8 | C13 | 1.532696 |
| C8 | C15 | 1.532242 |
| C9 | H28 | 1.094202 |
| C9 | H27 | 1.092395 |
| C10 | H30 | 1.094302 |
| C10 | H29 | 1.094325 |
| C11 | C12 | 1.528363 |
| C11 | H31 | 1.098067 |
| C11 | C16 | 1.519203 |
| C12 | H32 | 1.099331 |
| C12 | H33 | 1.089441 |
| C13 | H35 | 1.092586 |
| C13 | H34 | 1.091883 |
| C13 | H36 | 1.090150 |
| C14 | H37 | 1.090832 |
| C14 | H38 | 1.090513 |
| C14 | H39 | 1.091980 |
| C15 | H42 | 1.090195 |
| C15 | H40 | 1.092642 |
| C15 | H41 | 1.091862 |
| C16 | H43 | 1.093042 |
| C16 | H44 | 1.101759 |
| C17 | H46 | 1.102243 |
| C17 | H45 | 1.092778 |
| C17 | C19 | 1.523755 |
| C18 | H47 | 1.091618 |
| C18 | C20 | 1.519321 |
| C18 | H48 | 1.102271 |
| C19 | H50 | 1.093120 |
| C19 | H49 | 1.094278 |
| C19 | C21 | 1.520739 |
| C20 | H52 | 1.089643 |
| C20 | H53 | 1.090207 |
| C20 | H51 | 1.090293 |
| C21 | H55 | 1.091540 |
| C21 | H54 | 1.089882 |
| C21 | H56 | 1.089068 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29665061 | Eh |
| Nuclear Repulsion | 1892.77319531 | Eh |
| Electronic Energy | -2805.06984592 | Eh |
| One Electron Energy | -4998.49201677 | Eh |
| Two Electron Energy | 2193.42217085 | Eh |
| Potential Energy | -1820.14710395 | Eh |
| Kinetic Energy | 907.85045334 | Eh |
| Virial Ratio | 2.00489750 | |
| Dispersion correction | -0.029422515 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.17509 | -1.56864 | -0.39355 |
| y | -9.07759 | 8.62687 | -0.45072 |
| z | -0.73035 | 0.59823 | -0.13213 |
| μ [Debye] | 1.55755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29665061 | Eh |
| Final Single Point Energy | -912.32607313 | |
| Nuclear Repulsion | 1892.77319531 | Eh |
| Dispersion correction | -0.029422515 | Eh |
Report data
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