GENERAL INFO
| Title: | spiroxamine_CONF229_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433958 |
| 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 | 1.419392 |
| O1 | C5 | 1.418117 |
| O2 | C12 | 1.413094 |
| O2 | C5 | 1.406098 |
| N3 | C17 | 1.457400 |
| N3 | C16 | 1.447386 |
| N3 | C18 | 1.451565 |
| C4 | H22 | 1.100495 |
| C4 | C6 | 1.532073 |
| C4 | C8 | 1.552036 |
| C4 | C7 | 1.531676 |
| C5 | C10 | 1.527388 |
| C5 | C9 | 1.517430 |
| C6 | H24 | 1.094055 |
| C6 | H23 | 1.091218 |
| C6 | C9 | 1.526573 |
| C7 | H25 | 1.094412 |
| C7 | H26 | 1.091126 |
| C7 | C10 | 1.525981 |
| C8 | C13 | 1.530140 |
| C8 | C15 | 1.532135 |
| C8 | C14 | 1.532332 |
| C9 | H28 | 1.094384 |
| C9 | H27 | 1.093532 |
| C10 | H30 | 1.094018 |
| C10 | H29 | 1.094764 |
| C11 | C12 | 1.531005 |
| C11 | H31 | 1.096457 |
| C11 | C16 | 1.520573 |
| C12 | H32 | 1.097016 |
| C12 | H33 | 1.089917 |
| C13 | H36 | 1.091566 |
| C13 | H35 | 1.091724 |
| C13 | H34 | 1.092752 |
| C14 | H38 | 1.090964 |
| C14 | H37 | 1.093192 |
| C14 | H39 | 1.092520 |
| C15 | H41 | 1.093192 |
| C15 | H40 | 1.092486 |
| C15 | H42 | 1.090842 |
| C16 | H43 | 1.094245 |
| C16 | H44 | 1.100912 |
| C17 | H45 | 1.094215 |
| C17 | H46 | 1.098345 |
| C17 | C19 | 1.522648 |
| C18 | C20 | 1.525854 |
| C18 | H48 | 1.093637 |
| C18 | H47 | 1.094080 |
| C19 | H49 | 1.094068 |
| C19 | C21 | 1.520320 |
| C19 | H50 | 1.094224 |
| C20 | H52 | 1.091429 |
| C20 | H53 | 1.091455 |
| C20 | H51 | 1.091546 |
| C21 | H56 | 1.090829 |
| C21 | H55 | 1.092234 |
| C21 | H54 | 1.091968 |
Solvation input
| CPCM Dielectric | -0.01577566Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.31353914 | Eh |
| Nuclear Repulsion | 1874.47174210 | Eh |
| Electronic Energy | -2786.78528124 | Eh |
| One Electron Energy | -4962.32134624 | Eh |
| Two Electron Energy | 2175.53606499 | Eh |
| Potential Energy | -1820.10707242 | Eh |
| Kinetic Energy | 907.79353328 | Eh |
| Virial Ratio | 2.00497911 | |
| Dispersion correction | -0.028484267 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.67368 | -1.14407 | -0.47039 |
| y | -11.50085 | 10.84029 | -0.66056 |
| z | 0.93359 | -0.48866 | 0.44493 |
| μ [Debye] | 2.35107 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.31353914 | Eh |
| Final Single Point Energy | -912.34202341 | |
| CPCM Dielectric | -0.01577566 | Eh |
| Nuclear Repulsion | 1874.4717421 | Eh |
| Dispersion correction | -0.028484267 | Eh |
Report data
This HTML file
