GENERAL INFO
| Title: | spiroxamine_CONF22_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434108 |
| 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 | C5 | 1.419532 |
| O1 | C11 | 1.412883 |
| O2 | C5 | 1.402787 |
| O2 | C12 | 1.406164 |
| N3 | C16 | 1.448085 |
| N3 | C18 | 1.451137 |
| N3 | C17 | 1.453009 |
| C4 | H22 | 1.100961 |
| C4 | C6 | 1.531838 |
| C4 | C7 | 1.532432 |
| C4 | C8 | 1.551368 |
| C5 | C10 | 1.519957 |
| C5 | C9 | 1.526750 |
| C6 | H23 | 1.091349 |
| C6 | H24 | 1.093448 |
| C6 | C9 | 1.525297 |
| C7 | C10 | 1.525462 |
| C7 | H26 | 1.091163 |
| C7 | H25 | 1.093737 |
| C8 | C15 | 1.529940 |
| C8 | C14 | 1.532547 |
| C8 | C13 | 1.533206 |
| C9 | H27 | 1.093798 |
| C9 | H28 | 1.094390 |
| C10 | H29 | 1.094302 |
| C10 | H30 | 1.093003 |
| C11 | H31 | 1.094788 |
| C11 | C12 | 1.523399 |
| C11 | C16 | 1.526573 |
| C12 | H32 | 1.089904 |
| C12 | H33 | 1.097786 |
| C13 | H34 | 1.089932 |
| C13 | H36 | 1.091618 |
| C13 | H35 | 1.092370 |
| C14 | H39 | 1.091754 |
| C14 | H37 | 1.090268 |
| C14 | H38 | 1.092688 |
| C15 | H40 | 1.092059 |
| C15 | H42 | 1.090775 |
| C15 | H41 | 1.090969 |
| C16 | H43 | 1.093284 |
| C16 | H44 | 1.100270 |
| C17 | C19 | 1.525096 |
| C17 | H45 | 1.094488 |
| C17 | H46 | 1.100928 |
| C18 | H47 | 1.093484 |
| C18 | C20 | 1.528084 |
| C18 | H48 | 1.093008 |
| C19 | H50 | 1.093419 |
| C19 | H49 | 1.094153 |
| C19 | C21 | 1.520951 |
| C20 | H52 | 1.090558 |
| C20 | H51 | 1.090684 |
| C20 | H53 | 1.090277 |
| C21 | H54 | 1.089516 |
| C21 | H55 | 1.089979 |
| C21 | H56 | 1.091591 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29628039 | Eh |
| Nuclear Repulsion | 1886.91043674 | Eh |
| Electronic Energy | -2799.20671713 | Eh |
| One Electron Energy | -4986.93030755 | Eh |
| Two Electron Energy | 2187.72359042 | Eh |
| Potential Energy | -1820.13317089 | Eh |
| Kinetic Energy | 907.83689050 | Eh |
| Virial Ratio | 2.00491210 | |
| Dispersion correction | -0.029072457 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.45411 | -2.81182 | -0.35771 |
| y | -6.34066 | 6.18391 | -0.15675 |
| z | -2.29018 | 2.04974 | -0.24044 |
| μ [Debye] | 1.16574 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29628039 | Eh |
| Final Single Point Energy | -912.32535284 | |
| Nuclear Repulsion | 1886.91043674 | Eh |
| Dispersion correction | -0.029072457 | Eh |
Report data
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