GENERAL INFO
| Title: | spiroxamine_CONF51_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434041 |
| 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 | 1.412517 |
| O1 | C5 | 1.420624 |
| O2 | C12 | 1.407598 |
| O2 | C5 | 1.404820 |
| N3 | C18 | 1.450407 |
| N3 | C16 | 1.447947 |
| N3 | C17 | 1.450512 |
| C4 | H22 | 1.100964 |
| C4 | C6 | 1.531589 |
| C4 | C7 | 1.532320 |
| C4 | C8 | 1.552673 |
| C5 | C9 | 1.525897 |
| C5 | C10 | 1.520644 |
| C6 | H23 | 1.090883 |
| C6 | H24 | 1.093491 |
| C6 | C9 | 1.526059 |
| C7 | C10 | 1.525653 |
| C7 | H26 | 1.091327 |
| C7 | H25 | 1.093133 |
| C8 | C15 | 1.530239 |
| C8 | C14 | 1.532655 |
| C8 | C13 | 1.532703 |
| C9 | H27 | 1.093661 |
| C9 | H28 | 1.094439 |
| C10 | H30 | 1.093030 |
| C10 | H29 | 1.094195 |
| C11 | H31 | 1.094751 |
| C11 | C12 | 1.520772 |
| C11 | C16 | 1.528204 |
| C12 | H33 | 1.098016 |
| C12 | H32 | 1.089568 |
| C13 | H36 | 1.090239 |
| C13 | H35 | 1.091843 |
| C13 | H34 | 1.092608 |
| C14 | H39 | 1.091872 |
| C14 | H37 | 1.090152 |
| C14 | H38 | 1.092360 |
| C15 | H40 | 1.092036 |
| C15 | H42 | 1.091012 |
| C15 | H41 | 1.090671 |
| C16 | H43 | 1.092764 |
| C16 | H44 | 1.099813 |
| C17 | H46 | 1.102745 |
| C17 | H45 | 1.094444 |
| C17 | C19 | 1.524026 |
| C18 | H47 | 1.093848 |
| C18 | H48 | 1.093196 |
| C18 | C20 | 1.528228 |
| C19 | H50 | 1.093710 |
| C19 | H49 | 1.092728 |
| C19 | C21 | 1.521978 |
| C20 | H53 | 1.090460 |
| C20 | H52 | 1.090550 |
| C20 | H51 | 1.090564 |
| C21 | H56 | 1.091288 |
| C21 | H55 | 1.089590 |
| C21 | H54 | 1.091367 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29665375 | Eh |
| Nuclear Repulsion | 1879.97165325 | Eh |
| Electronic Energy | -2792.26830700 | Eh |
| One Electron Energy | -4973.07257178 | Eh |
| Two Electron Energy | 2180.80426477 | Eh |
| Potential Energy | -1820.12504803 | Eh |
| Kinetic Energy | 907.82839428 | Eh |
| Virial Ratio | 2.00492192 | |
| Dispersion correction | -0.028540050 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.24688 | -2.63502 | -0.38814 |
| y | -8.84261 | 8.74443 | -0.09818 |
| z | -1.60839 | 1.39236 | -0.21603 |
| μ [Debye] | 1.15634 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29665375 | Eh |
| Final Single Point Energy | -912.3251938 | |
| Nuclear Repulsion | 1879.97165325 | Eh |
| Dispersion correction | -0.028540050 | Eh |
Report data
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