GENERAL INFO
| Title: | spiroxamine_CONF83_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433996 |
| 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 | 1.416345 |
| O1 | C11 | 1.412335 |
| O2 | C5 | 1.408334 |
| O2 | C12 | 1.402006 |
| N3 | C18 | 1.449082 |
| N3 | C17 | 1.452936 |
| N3 | C16 | 1.443534 |
| C4 | C7 | 1.532543 |
| C4 | H22 | 1.101067 |
| C4 | C6 | 1.532194 |
| C4 | C8 | 1.551688 |
| C5 | C10 | 1.524248 |
| C5 | C9 | 1.519943 |
| C6 | H23 | 1.091072 |
| C6 | C9 | 1.525753 |
| C6 | H24 | 1.093753 |
| C7 | C10 | 1.525860 |
| C7 | H25 | 1.093858 |
| C7 | H26 | 1.091186 |
| C8 | C15 | 1.532794 |
| C8 | C14 | 1.530464 |
| C8 | C13 | 1.533003 |
| C9 | H28 | 1.094475 |
| C9 | H27 | 1.093036 |
| C10 | H29 | 1.094266 |
| C10 | H30 | 1.093977 |
| C11 | C16 | 1.525306 |
| C11 | C12 | 1.522864 |
| C11 | H31 | 1.100313 |
| C12 | H32 | 1.100728 |
| C12 | H33 | 1.091170 |
| C13 | H35 | 1.092540 |
| C13 | H34 | 1.091770 |
| C13 | H36 | 1.090146 |
| C14 | H39 | 1.090980 |
| C14 | H38 | 1.090889 |
| C14 | H37 | 1.092027 |
| C15 | H42 | 1.090143 |
| C15 | H41 | 1.091891 |
| C15 | H40 | 1.092639 |
| C16 | H43 | 1.094410 |
| C16 | H44 | 1.093755 |
| C17 | C19 | 1.522878 |
| C17 | H45 | 1.095257 |
| C17 | H46 | 1.100181 |
| C18 | H48 | 1.093189 |
| C18 | H47 | 1.103570 |
| C18 | C20 | 1.520561 |
| C19 | H49 | 1.092423 |
| C19 | C21 | 1.521824 |
| C19 | H50 | 1.093410 |
| C20 | H51 | 1.090364 |
| C20 | H53 | 1.089902 |
| C20 | H52 | 1.090578 |
| C21 | H56 | 1.089550 |
| C21 | H55 | 1.091490 |
| C21 | H54 | 1.090430 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29512614 | Eh |
| Nuclear Repulsion | 1938.37157420 | Eh |
| Electronic Energy | -2850.66670034 | Eh |
| One Electron Energy | -5089.74898868 | Eh |
| Two Electron Energy | 2239.08228833 | Eh |
| Potential Energy | -1820.11914618 | Eh |
| Kinetic Energy | 907.82402004 | Eh |
| Virial Ratio | 2.00492508 | |
| Dispersion correction | -0.030362641 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.68220 | -3.83088 | -0.14868 |
| y | -13.56204 | 13.61234 | 0.05030 |
| z | -2.13935 | 2.04075 | -0.09860 |
| μ [Debye] | 0.47114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29512614 | Eh |
| Final Single Point Energy | -912.32548878 | |
| Nuclear Repulsion | 1938.3715742 | Eh |
| Dispersion correction | -0.030362641 | Eh |
Report data
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