GENERAL INFO
| Title: | spiroxamine_CONF36_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434074 |
| 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 | 1.414357 |
| O1 | C11 | 1.413660 |
| O2 | C5 | 1.401707 |
| O2 | C12 | 1.402724 |
| N3 | C17 | 1.448579 |
| N3 | C16 | 1.441663 |
| N3 | C18 | 1.451682 |
| C4 | C7 | 1.531873 |
| C4 | H22 | 1.101099 |
| C4 | C6 | 1.532390 |
| C4 | C8 | 1.550957 |
| C5 | C9 | 1.527922 |
| C5 | C10 | 1.518333 |
| C6 | C9 | 1.526099 |
| C6 | H23 | 1.091337 |
| C6 | H24 | 1.093399 |
| C7 | C10 | 1.525339 |
| C7 | H25 | 1.094172 |
| C7 | H26 | 1.090919 |
| C8 | C15 | 1.530123 |
| C8 | C13 | 1.533208 |
| C8 | C14 | 1.532929 |
| C9 | H28 | 1.094642 |
| C9 | H27 | 1.094302 |
| C10 | H29 | 1.094228 |
| C10 | H30 | 1.092778 |
| C11 | C12 | 1.536842 |
| C11 | H31 | 1.097262 |
| C11 | C16 | 1.529423 |
| C12 | H32 | 1.092719 |
| C12 | H33 | 1.097079 |
| C13 | H36 | 1.091771 |
| C13 | H35 | 1.092574 |
| C13 | H34 | 1.090208 |
| C14 | H37 | 1.092549 |
| C14 | H38 | 1.091731 |
| C14 | H39 | 1.090129 |
| C15 | H40 | 1.091101 |
| C15 | H42 | 1.091889 |
| C15 | H41 | 1.090782 |
| C16 | H44 | 1.094153 |
| C16 | H43 | 1.096412 |
| C17 | H45 | 1.094866 |
| C17 | C19 | 1.527186 |
| C17 | H46 | 1.103048 |
| C18 | H47 | 1.092771 |
| C18 | C20 | 1.517851 |
| C18 | H48 | 1.099989 |
| C19 | H49 | 1.092961 |
| C19 | H50 | 1.093453 |
| C19 | C21 | 1.520598 |
| C20 | H51 | 1.088900 |
| C20 | H53 | 1.089987 |
| C20 | H52 | 1.090083 |
| C21 | H56 | 1.090385 |
| C21 | H55 | 1.089002 |
| C21 | H54 | 1.091651 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29398730 | Eh |
| Nuclear Repulsion | 1919.99104900 | Eh |
| Electronic Energy | -2832.28503630 | Eh |
| One Electron Energy | -5053.04167045 | Eh |
| Two Electron Energy | 2220.75663415 | Eh |
| Potential Energy | -1820.12657982 | Eh |
| Kinetic Energy | 907.83259252 | Eh |
| Virial Ratio | 2.00491434 | |
| Dispersion correction | -0.030116316 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.23109 | -3.21201 | 0.01908 |
| y | -13.50469 | 13.62361 | 0.11892 |
| z | -2.31931 | 1.88018 | -0.43913 |
| μ [Debye] | 1.15740 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.2939873 | Eh |
| Final Single Point Energy | -912.32410361 | |
| Nuclear Repulsion | 1919.991049 | Eh |
| Dispersion correction | -0.030116316 | Eh |
Report data
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