GENERAL INFO
| Title: | spiroxamine_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433810 |
| 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 | 1.424509 |
| O1 | C5 | 1.416927 |
| O2 | C12 | 1.413280 |
| O2 | C5 | 1.410103 |
| N3 | C18 | 1.457060 |
| N3 | C16 | 1.451249 |
| N3 | C17 | 1.457127 |
| C4 | C7 | 1.530827 |
| C4 | H22 | 1.100137 |
| C4 | C6 | 1.531519 |
| C4 | C8 | 1.551167 |
| C5 | C10 | 1.526486 |
| C5 | C9 | 1.517315 |
| C6 | H23 | 1.091050 |
| C6 | C9 | 1.526744 |
| C6 | H24 | 1.093940 |
| C7 | C10 | 1.525366 |
| C7 | H25 | 1.093446 |
| C7 | H26 | 1.090863 |
| C8 | C13 | 1.531447 |
| C8 | C15 | 1.531619 |
| C8 | C14 | 1.530200 |
| C9 | H28 | 1.093965 |
| C9 | H27 | 1.093192 |
| C10 | H30 | 1.093856 |
| C10 | H29 | 1.094393 |
| C11 | H31 | 1.095118 |
| C11 | C12 | 1.533652 |
| C11 | C16 | 1.527238 |
| C12 | H33 | 1.089743 |
| C12 | H32 | 1.097380 |
| C13 | H35 | 1.092908 |
| C13 | H34 | 1.092297 |
| C13 | H36 | 1.090738 |
| C14 | H37 | 1.092481 |
| C14 | H38 | 1.091296 |
| C14 | H39 | 1.092080 |
| C15 | H42 | 1.090626 |
| C15 | H41 | 1.092139 |
| C15 | H40 | 1.092891 |
| C16 | H43 | 1.095515 |
| C16 | H44 | 1.093730 |
| C17 | H46 | 1.098533 |
| C17 | H45 | 1.092264 |
| C17 | C19 | 1.522519 |
| C18 | H48 | 1.100587 |
| C18 | H47 | 1.092532 |
| C18 | C20 | 1.519398 |
| C19 | H50 | 1.093694 |
| C19 | H49 | 1.092590 |
| C19 | C21 | 1.520143 |
| C20 | H53 | 1.090421 |
| C20 | H52 | 1.090623 |
| C20 | H51 | 1.090348 |
| C21 | H54 | 1.090504 |
| C21 | H56 | 1.089540 |
| C21 | H55 | 1.091798 |
Solvation input
| CPCM Dielectric | -0.02038536Eh |
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 | -912.30135288 | Eh |
| Nuclear Repulsion | 1946.34737102 | Eh |
| Electronic Energy | -2858.64872389 | Eh |
| One Electron Energy | -5106.24173083 | Eh |
| Two Electron Energy | 2247.59300694 | Eh |
| Potential Energy | -1820.10155902 | Eh |
| Kinetic Energy | 907.80020614 | Eh |
| Virial Ratio | 2.00495830 | |
| Dispersion correction | -0.031024993 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.74451 | -2.95688 | -0.21237 |
| y | -17.73765 | 17.75390 | 0.01625 |
| z | -0.88850 | 1.12910 | 0.24060 |
| μ [Debye] | 0.81677 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.30135288 | Eh |
| Final Single Point Energy | -912.33237787 | |
| CPCM Dielectric | -0.02038536 | Eh |
| Nuclear Repulsion | 1946.34737102 | Eh |
| Dispersion correction | -0.031024993 | Eh |
Report data
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