GENERAL INFO
| Title: | spiroxamine_CONF87_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433994 |
| 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 | 1.410669 |
| O1 | C5 | 1.419216 |
| O2 | C12 | 1.404707 |
| O2 | C5 | 1.403575 |
| N3 | C17 | 1.453021 |
| N3 | C18 | 1.453778 |
| N3 | C16 | 1.448002 |
| C4 | H22 | 1.100972 |
| C4 | C6 | 1.532029 |
| C4 | C7 | 1.531729 |
| C4 | C8 | 1.552136 |
| C5 | C10 | 1.526610 |
| C5 | C9 | 1.519382 |
| C6 | H23 | 1.091176 |
| C6 | C9 | 1.525170 |
| C6 | H24 | 1.093829 |
| C7 | H25 | 1.093407 |
| C7 | H26 | 1.091225 |
| C7 | C10 | 1.525997 |
| C8 | C14 | 1.532761 |
| C8 | C13 | 1.530524 |
| C8 | C15 | 1.532046 |
| C9 | H27 | 1.092616 |
| C9 | H28 | 1.094387 |
| C10 | H30 | 1.094090 |
| C10 | H29 | 1.094475 |
| C11 | C12 | 1.523845 |
| C11 | H31 | 1.100581 |
| C11 | C16 | 1.523554 |
| C12 | H33 | 1.091298 |
| C12 | H32 | 1.095267 |
| C13 | H35 | 1.090939 |
| C13 | H34 | 1.090830 |
| C13 | H36 | 1.091991 |
| C14 | H39 | 1.092461 |
| C14 | H37 | 1.090201 |
| C14 | H38 | 1.091827 |
| C15 | H42 | 1.092525 |
| C15 | H41 | 1.091872 |
| C15 | H40 | 1.090109 |
| C16 | H44 | 1.094793 |
| C16 | H43 | 1.099164 |
| C17 | H46 | 1.094253 |
| C17 | H45 | 1.101043 |
| C17 | C19 | 1.524205 |
| C18 | C20 | 1.528132 |
| C18 | H47 | 1.088671 |
| C18 | H48 | 1.094024 |
| C19 | H50 | 1.094677 |
| C19 | H49 | 1.093304 |
| C19 | C21 | 1.521012 |
| C20 | H52 | 1.090591 |
| C20 | H51 | 1.090827 |
| C20 | H53 | 1.090770 |
| C21 | H54 | 1.090099 |
| C21 | H55 | 1.091624 |
| C21 | H56 | 1.090023 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29456197 | Eh |
| Nuclear Repulsion | 1948.45117672 | Eh |
| Electronic Energy | -2860.74573869 | Eh |
| One Electron Energy | -5110.09668659 | Eh |
| Two Electron Energy | 2249.35094789 | Eh |
| Potential Energy | -1820.13087640 | Eh |
| Kinetic Energy | 907.83631443 | Eh |
| Virial Ratio | 2.00491085 | |
| Dispersion correction | -0.031324772 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.53095 | -4.04069 | -0.50974 |
| y | -14.03648 | 13.71991 | -0.31657 |
| z | -0.06321 | -0.10057 | -0.16378 |
| μ [Debye] | 1.58098 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29456197 | Eh |
| Final Single Point Energy | -912.32588674 | |
| Nuclear Repulsion | 1948.45117672 | Eh |
| Dispersion correction | -0.031324772 | Eh |
Report data
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