GENERAL INFO
| Title: | spiroxamine_CONF110_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434151 |
| 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 | 1.413005 |
| O1 | C5 | 1.411985 |
| O2 | C12 | 1.402360 |
| O2 | C5 | 1.403125 |
| N3 | C17 | 1.452524 |
| N3 | C18 | 1.449306 |
| N3 | C16 | 1.442883 |
| C4 | H22 | 1.100862 |
| C4 | C7 | 1.532013 |
| C4 | C6 | 1.532624 |
| C4 | C8 | 1.552384 |
| C5 | C10 | 1.529227 |
| C5 | C9 | 1.517204 |
| C6 | H23 | 1.091186 |
| C6 | C9 | 1.526480 |
| C6 | H24 | 1.093347 |
| C7 | H26 | 1.091148 |
| C7 | C10 | 1.524578 |
| C7 | H25 | 1.093222 |
| C8 | C13 | 1.532339 |
| C8 | C14 | 1.531003 |
| C8 | C15 | 1.532462 |
| C9 | H28 | 1.094147 |
| C9 | H27 | 1.092259 |
| C10 | H30 | 1.094174 |
| C10 | H29 | 1.094534 |
| C11 | H31 | 1.096761 |
| C11 | C16 | 1.528563 |
| C11 | C12 | 1.536364 |
| C12 | H33 | 1.090906 |
| C12 | H32 | 1.100140 |
| C13 | H36 | 1.092518 |
| C13 | H35 | 1.091770 |
| C13 | H34 | 1.090168 |
| C14 | H37 | 1.090679 |
| C14 | H39 | 1.091934 |
| C14 | H38 | 1.091042 |
| C15 | H40 | 1.090174 |
| C15 | H42 | 1.091780 |
| C15 | H41 | 1.092587 |
| C16 | H43 | 1.095519 |
| C16 | H44 | 1.095649 |
| C17 | C19 | 1.524042 |
| C17 | H46 | 1.091949 |
| C17 | H45 | 1.101275 |
| C18 | H48 | 1.090801 |
| C18 | H47 | 1.102561 |
| C18 | C20 | 1.521319 |
| C19 | H50 | 1.092326 |
| C19 | H49 | 1.093370 |
| C19 | C21 | 1.522438 |
| C20 | H53 | 1.090325 |
| C20 | H52 | 1.090527 |
| C20 | H51 | 1.089589 |
| C21 | H54 | 1.089837 |
| C21 | H56 | 1.091258 |
| C21 | H55 | 1.091827 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29354481 | Eh |
| Nuclear Repulsion | 1940.97654074 | Eh |
| Electronic Energy | -2853.27008554 | Eh |
| One Electron Energy | -5094.91720801 | Eh |
| Two Electron Energy | 2241.64712247 | Eh |
| Potential Energy | -1820.12674492 | Eh |
| Kinetic Energy | 907.83320012 | Eh |
| Virial Ratio | 2.00491318 | |
| Dispersion correction | -0.030563318 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.47572 | -3.67581 | -0.20009 |
| y | -17.60951 | 17.56494 | -0.04457 |
| z | -0.37068 | 0.45270 | 0.08203 |
| μ [Debye] | 0.56121 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29354481 | Eh |
| Final Single Point Energy | -912.32410813 | |
| Nuclear Repulsion | 1940.97654074 | Eh |
| Dispersion correction | -0.030563318 | Eh |
Report data
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