GENERAL INFO
| Title: | spiroxamine_CONF374_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434068 |
| 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 | 1.421152 |
| O1 | C11 | 1.412417 |
| O2 | C5 | 1.402342 |
| O2 | C12 | 1.406040 |
| N3 | C18 | 1.451701 |
| N3 | C16 | 1.447181 |
| N3 | C17 | 1.450670 |
| C4 | H22 | 1.100929 |
| C4 | C6 | 1.531747 |
| C4 | C7 | 1.532269 |
| C4 | C8 | 1.551379 |
| C5 | C10 | 1.520033 |
| C5 | C9 | 1.526603 |
| C6 | H23 | 1.091425 |
| C6 | H24 | 1.093400 |
| C6 | C9 | 1.525384 |
| C7 | C10 | 1.524932 |
| C7 | H26 | 1.091114 |
| C7 | H25 | 1.093891 |
| C8 | C15 | 1.530024 |
| C8 | C14 | 1.532438 |
| C8 | C13 | 1.533064 |
| C9 | H27 | 1.093808 |
| C9 | H28 | 1.094345 |
| C10 | H29 | 1.094258 |
| C10 | H30 | 1.092935 |
| C11 | C12 | 1.524135 |
| C11 | H31 | 1.094483 |
| C11 | C16 | 1.528302 |
| C12 | H32 | 1.090274 |
| C12 | H33 | 1.098019 |
| C13 | H36 | 1.090114 |
| C13 | H35 | 1.091776 |
| C13 | H34 | 1.092493 |
| C14 | H38 | 1.091744 |
| C14 | H39 | 1.090218 |
| C14 | H37 | 1.092709 |
| C15 | H42 | 1.092043 |
| C15 | H41 | 1.090728 |
| C15 | H40 | 1.091059 |
| C16 | H44 | 1.102012 |
| C16 | H43 | 1.093657 |
| C17 | H45 | 1.102668 |
| C17 | H46 | 1.093959 |
| C17 | C19 | 1.524061 |
| C18 | H47 | 1.091959 |
| C18 | H48 | 1.092765 |
| C18 | C20 | 1.528205 |
| C19 | H50 | 1.093473 |
| C19 | H49 | 1.093152 |
| C19 | C21 | 1.521447 |
| C20 | H51 | 1.090460 |
| C20 | H53 | 1.090543 |
| C20 | H52 | 1.090816 |
| C21 | H56 | 1.091172 |
| C21 | H54 | 1.090065 |
| C21 | H55 | 1.089232 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29514532 | Eh |
| Nuclear Repulsion | 1877.25842888 | Eh |
| Electronic Energy | -2789.55357420 | Eh |
| One Electron Energy | -4967.60334606 | Eh |
| Two Electron Energy | 2178.04977186 | Eh |
| Potential Energy | -1820.12709903 | Eh |
| Kinetic Energy | 907.83195371 | Eh |
| Virial Ratio | 2.00491632 | |
| Dispersion correction | -0.028855433 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.32866 | -1.72970 | -0.40104 |
| y | -6.46082 | 6.33585 | -0.12496 |
| z | -2.95054 | 2.66940 | -0.28114 |
| μ [Debye] | 1.28478 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29514532 | Eh |
| Final Single Point Energy | -912.32400076 | |
| Nuclear Repulsion | 1877.25842888 | Eh |
| Dispersion correction | -0.028855433 | Eh |
Report data
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