GENERAL INFO
| Title: | spiroxamine_CONF230_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434104 |
| 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 | 1.417678 |
| O1 | C11 | 1.413539 |
| O2 | C5 | 1.405503 |
| O2 | C12 | 1.402346 |
| N3 | C18 | 1.453818 |
| N3 | C17 | 1.449533 |
| N3 | C16 | 1.444378 |
| C4 | C7 | 1.532140 |
| C4 | H22 | 1.100973 |
| C4 | C6 | 1.532602 |
| C4 | C8 | 1.552036 |
| C5 | C10 | 1.525517 |
| C5 | C9 | 1.520169 |
| C6 | H23 | 1.091205 |
| C6 | C9 | 1.525800 |
| C6 | H24 | 1.093508 |
| C7 | H26 | 1.091143 |
| C7 | C10 | 1.525406 |
| C7 | H25 | 1.093793 |
| C8 | C15 | 1.530474 |
| C8 | C14 | 1.532428 |
| C8 | C13 | 1.532385 |
| C9 | H27 | 1.092853 |
| C9 | H28 | 1.094410 |
| C10 | H29 | 1.094361 |
| C10 | H30 | 1.094119 |
| C11 | H31 | 1.099729 |
| C11 | C12 | 1.523887 |
| C11 | C16 | 1.525261 |
| C12 | H32 | 1.100716 |
| C12 | H33 | 1.090898 |
| C13 | H36 | 1.090165 |
| C13 | H35 | 1.091808 |
| C13 | H34 | 1.092606 |
| C14 | H37 | 1.092665 |
| C14 | H39 | 1.090171 |
| C14 | H38 | 1.091759 |
| C15 | H41 | 1.091082 |
| C15 | H42 | 1.090664 |
| C15 | H40 | 1.091946 |
| C16 | H44 | 1.093228 |
| C16 | H43 | 1.094716 |
| C17 | C19 | 1.523165 |
| C17 | H45 | 1.104794 |
| C17 | H46 | 1.094759 |
| C18 | C20 | 1.518722 |
| C18 | H48 | 1.099712 |
| C18 | H47 | 1.093936 |
| C19 | H49 | 1.093458 |
| C19 | C21 | 1.522615 |
| C19 | H50 | 1.093084 |
| C20 | H51 | 1.089097 |
| C20 | H53 | 1.090247 |
| C20 | H52 | 1.090247 |
| C21 | H56 | 1.090951 |
| C21 | H55 | 1.089835 |
| C21 | H54 | 1.091393 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29494353 | Eh |
| Nuclear Repulsion | 1923.36004382 | Eh |
| Electronic Energy | -2835.65498735 | Eh |
| One Electron Energy | -5059.66898142 | Eh |
| Two Electron Energy | 2224.01399407 | Eh |
| Potential Energy | -1820.12037439 | Eh |
| Kinetic Energy | 907.82543086 | Eh |
| Virial Ratio | 2.00492332 | |
| Dispersion correction | -0.030024485 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.39752 | -3.57616 | -0.17864 |
| y | -12.27139 | 12.27876 | 0.00737 |
| z | -3.11055 | 3.12420 | 0.01365 |
| μ [Debye] | 0.45579 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29494353 | Eh |
| Final Single Point Energy | -912.32496801 | |
| Nuclear Repulsion | 1923.36004382 | Eh |
| Dispersion correction | -0.030024485 | Eh |
Report data
This HTML file
