GENERAL INFO
| Title: | spiroxamine_CONF210_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434110 |
| 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 | 1.411104 |
| O1 | C5 | 1.409690 |
| O2 | C12 | 1.402910 |
| O2 | C5 | 1.414222 |
| N3 | C17 | 1.452271 |
| N3 | C18 | 1.455411 |
| N3 | C16 | 1.445477 |
| C4 | C7 | 1.532172 |
| C4 | H22 | 1.101049 |
| C4 | C6 | 1.531900 |
| C4 | C8 | 1.552183 |
| C5 | C10 | 1.520105 |
| C5 | C9 | 1.524873 |
| C6 | H23 | 1.091313 |
| C6 | C9 | 1.525719 |
| C6 | H24 | 1.093644 |
| C7 | H26 | 1.091068 |
| C7 | C10 | 1.525837 |
| C7 | H25 | 1.093852 |
| C8 | C14 | 1.530625 |
| C8 | C13 | 1.532262 |
| C8 | C15 | 1.532550 |
| C9 | H27 | 1.093782 |
| C9 | H28 | 1.094299 |
| C10 | H29 | 1.094019 |
| C10 | H30 | 1.092994 |
| C11 | H31 | 1.099590 |
| C11 | C12 | 1.523281 |
| C11 | C16 | 1.517602 |
| C12 | H32 | 1.099596 |
| C12 | H33 | 1.092282 |
| C13 | H35 | 1.092664 |
| C13 | H36 | 1.090193 |
| C13 | H34 | 1.091769 |
| C14 | H38 | 1.090946 |
| C14 | H37 | 1.090698 |
| C14 | H39 | 1.091926 |
| C15 | H42 | 1.090144 |
| C15 | H41 | 1.091833 |
| C15 | H40 | 1.092553 |
| C16 | H43 | 1.093875 |
| C16 | H44 | 1.103407 |
| C17 | C19 | 1.524560 |
| C17 | H46 | 1.103161 |
| C17 | H45 | 1.092464 |
| C18 | H48 | 1.102445 |
| C18 | H47 | 1.087966 |
| C18 | C20 | 1.519640 |
| C19 | H49 | 1.094216 |
| C19 | H50 | 1.093417 |
| C19 | C21 | 1.520607 |
| C20 | H52 | 1.090872 |
| C20 | H53 | 1.089681 |
| C20 | H51 | 1.090582 |
| C21 | H55 | 1.091723 |
| C21 | H54 | 1.090045 |
| C21 | H56 | 1.089005 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29648094 | Eh |
| Nuclear Repulsion | 1906.14727679 | Eh |
| Electronic Energy | -2818.44375773 | Eh |
| One Electron Energy | -5025.30455753 | Eh |
| Two Electron Energy | 2206.86079980 | Eh |
| Potential Energy | -1820.13253073 | Eh |
| Kinetic Energy | 907.83604979 | Eh |
| Virial Ratio | 2.00491326 | |
| Dispersion correction | -0.029036962 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.30933 | -2.61266 | -0.30333 |
| y | -14.34906 | 14.21731 | -0.13176 |
| z | -4.91918 | 5.04867 | 0.12949 |
| μ [Debye] | 0.90274 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29648094 | Eh |
| Final Single Point Energy | -912.32551791 | |
| Nuclear Repulsion | 1906.14727679 | Eh |
| Dispersion correction | -0.029036962 | Eh |
Report data
This HTML file
