GENERAL INFO
| Title: | spiroxamine_CONF255_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433795 |
| 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 | 1.420071 |
| O1 | C11 | 1.423250 |
| O2 | C5 | 1.411029 |
| O2 | C12 | 1.413557 |
| N3 | C18 | 1.457585 |
| N3 | C17 | 1.457691 |
| N3 | C16 | 1.452309 |
| C4 | C7 | 1.531772 |
| C4 | H22 | 1.100144 |
| C4 | C6 | 1.531961 |
| C4 | C8 | 1.551652 |
| C5 | C10 | 1.525187 |
| C5 | C9 | 1.517861 |
| C6 | H23 | 1.090689 |
| C6 | C9 | 1.527048 |
| C6 | H24 | 1.094548 |
| C7 | H26 | 1.091285 |
| C7 | C10 | 1.525682 |
| C7 | H25 | 1.094076 |
| C8 | C15 | 1.530023 |
| C8 | C14 | 1.530682 |
| C8 | C13 | 1.531270 |
| C9 | H27 | 1.093279 |
| C9 | H28 | 1.094023 |
| C10 | H29 | 1.094288 |
| C10 | H30 | 1.093874 |
| C11 | H31 | 1.096380 |
| C11 | C12 | 1.522697 |
| C11 | C16 | 1.524072 |
| C12 | H33 | 1.089699 |
| C12 | H32 | 1.097990 |
| C13 | H36 | 1.090810 |
| C13 | H35 | 1.092375 |
| C13 | H34 | 1.093046 |
| C14 | H38 | 1.090712 |
| C14 | H37 | 1.092375 |
| C14 | H39 | 1.092835 |
| C15 | H41 | 1.091212 |
| C15 | H42 | 1.091837 |
| C15 | H40 | 1.092394 |
| C16 | H44 | 1.094770 |
| C16 | H43 | 1.094155 |
| C17 | H46 | 1.091457 |
| C17 | C19 | 1.522054 |
| C17 | H45 | 1.100976 |
| C18 | H48 | 1.092076 |
| C18 | C20 | 1.519906 |
| C18 | H47 | 1.100230 |
| C19 | H50 | 1.092975 |
| C19 | C21 | 1.521074 |
| C19 | H49 | 1.093237 |
| C20 | H51 | 1.090633 |
| C20 | H52 | 1.090699 |
| C20 | H53 | 1.091075 |
| C21 | H56 | 1.090427 |
| C21 | H54 | 1.091905 |
| C21 | H55 | 1.091582 |
Solvation input
| CPCM Dielectric | -0.02028328Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.30317940 | Eh |
| Nuclear Repulsion | 1898.78069610 | Eh |
| Electronic Energy | -2811.08387549 | Eh |
| One Electron Energy | -5011.10248671 | Eh |
| Two Electron Energy | 2200.01861122 | Eh |
| Potential Energy | -1820.09883841 | Eh |
| Kinetic Energy | 907.79565901 | Eh |
| Virial Ratio | 2.00496535 | |
| Dispersion correction | -0.028766648 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.68356 | -1.89288 | -0.20932 |
| y | -13.67564 | 13.81384 | 0.13821 |
| z | -1.94137 | 2.06732 | 0.12595 |
| μ [Debye] | 0.71342 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.3031794 | Eh |
| Final Single Point Energy | -912.33194604 | |
| CPCM Dielectric | -0.02028328 | Eh |
| Nuclear Repulsion | 1898.7806961 | Eh |
| Dispersion correction | -0.028766648 | Eh |
Report data
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