GENERAL INFO
| Title: | spiroxamine_CONF140_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254102 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H35NO2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C5 | 1.417396 |
| O1 | C11 | 1.411343 |
| O2 | C5 | 1.405166 |
| O2 | C12 | 1.404219 |
| N3 | C18 | 1.452089 |
| N3 | C17 | 1.447374 |
| N3 | C16 | 1.442499 |
| C4 | C8 | 1.552331 |
| C4 | C7 | 1.532578 |
| C4 | C6 | 1.532512 |
| C4 | H22 | 1.101017 |
| C5 | C9 | 1.525351 |
| C5 | C10 | 1.520039 |
| C6 | C9 | 1.526751 |
| C6 | H24 | 1.093356 |
| C6 | H23 | 1.091102 |
| C7 | C10 | 1.524458 |
| C7 | H25 | 1.093301 |
| C7 | H26 | 1.091189 |
| C8 | C14 | 1.532665 |
| C8 | C15 | 1.532287 |
| C8 | C13 | 1.530435 |
| C9 | H28 | 1.094460 |
| C9 | H27 | 1.093866 |
| C10 | H29 | 1.094383 |
| C10 | H30 | 1.092995 |
| C11 | C16 | 1.530589 |
| C11 | C12 | 1.526775 |
| C11 | H31 | 1.095243 |
| C12 | H33 | 1.097789 |
| C12 | H32 | 1.092387 |
| C13 | H34 | 1.091973 |
| C13 | H36 | 1.090958 |
| C13 | H35 | 1.090671 |
| C14 | H39 | 1.092604 |
| C14 | H38 | 1.091726 |
| C14 | H37 | 1.090183 |
| C15 | H42 | 1.092532 |
| C15 | H41 | 1.091870 |
| C15 | H40 | 1.090086 |
| C16 | H43 | 1.096980 |
| C16 | H44 | 1.094652 |
| C17 | C19 | 1.524865 |
| C17 | H45 | 1.102766 |
| C17 | H46 | 1.092712 |
| C18 | C20 | 1.521962 |
| C18 | H47 | 1.099062 |
| C18 | H48 | 1.091313 |
| C19 | C21 | 1.521190 |
| C19 | H50 | 1.094206 |
| C19 | H49 | 1.093163 |
| C20 | H51 | 1.090814 |
| C20 | H53 | 1.090574 |
| C20 | H52 | 1.089552 |
| C21 | H55 | 1.091449 |
| C21 | H56 | 1.090149 |
| C21 | H54 | 1.089182 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29402072 | Eh |
| Nuclear Repulsion | 1934.75959043 | Eh |
| Electronic Energy | -2847.05361115 | Eh |
| One Electron Energy | -5082.56559739 | Eh |
| Two Electron Energy | 2235.51198624 | Eh |
| Potential Energy | -1820.12948270 | Eh |
| Kinetic Energy | 907.83546197 | Eh |
| Virial Ratio | 2.00491120 | |
| Dispersion correction | -0.030678042 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.63091 | -2.68182 | -0.05091 |
| y | -13.84879 | 13.99649 | 0.14770 |
| z | -3.49532 | 3.18238 | -0.31294 |
| μ [Debye] | 0.88905 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29402072 | Eh |
| Nuclear Repulsion | 1934.75959043 | Eh |
| Dispersion correction | -0.030678042 | Eh |
Report data
This HTML file
