GENERAL INFO
| Title: | spiroxamine_CONF526_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434039 |
| 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 | 1.406663 |
| O1 | C11 | 1.410895 |
| O2 | C5 | 1.414887 |
| O2 | C12 | 1.405352 |
| N3 | C17 | 1.449367 |
| N3 | C18 | 1.449701 |
| N3 | C16 | 1.447776 |
| C4 | C6 | 1.531949 |
| C4 | C7 | 1.532400 |
| C4 | H22 | 1.100878 |
| C4 | C8 | 1.552608 |
| C5 | C10 | 1.518786 |
| C5 | C9 | 1.526059 |
| C6 | H23 | 1.091408 |
| C6 | C9 | 1.525310 |
| C6 | H24 | 1.093367 |
| C7 | H26 | 1.091199 |
| C7 | C10 | 1.526568 |
| C7 | H25 | 1.093766 |
| C8 | C13 | 1.530347 |
| C8 | C15 | 1.532616 |
| C8 | C14 | 1.532579 |
| C9 | H28 | 1.094276 |
| C9 | H27 | 1.094077 |
| C10 | H29 | 1.093953 |
| C10 | H30 | 1.092827 |
| C11 | C12 | 1.525302 |
| C11 | H31 | 1.099723 |
| C11 | C16 | 1.521971 |
| C12 | H33 | 1.092321 |
| C12 | H32 | 1.099192 |
| C13 | H35 | 1.091026 |
| C13 | H34 | 1.092058 |
| C13 | H36 | 1.090739 |
| C14 | H39 | 1.091887 |
| C14 | H38 | 1.090306 |
| C14 | H37 | 1.092564 |
| C15 | H42 | 1.090163 |
| C15 | H40 | 1.091734 |
| C15 | H41 | 1.092579 |
| C16 | H43 | 1.100803 |
| C16 | H44 | 1.092739 |
| C17 | H46 | 1.092168 |
| C17 | C19 | 1.525339 |
| C17 | H45 | 1.102214 |
| C18 | H48 | 1.093299 |
| C18 | H47 | 1.092611 |
| C18 | C20 | 1.528391 |
| C19 | C21 | 1.520626 |
| C19 | H49 | 1.093339 |
| C19 | H50 | 1.093390 |
| C20 | H53 | 1.091263 |
| C20 | H51 | 1.090507 |
| C20 | H52 | 1.090565 |
| C21 | H56 | 1.092089 |
| C21 | H54 | 1.090114 |
| C21 | H55 | 1.089032 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29418376 | Eh |
| Nuclear Repulsion | 1873.09869548 | Eh |
| Electronic Energy | -2785.39287923 | Eh |
| One Electron Energy | -4959.17623094 | Eh |
| Two Electron Energy | 2173.78335171 | Eh |
| Potential Energy | -1820.12505526 | Eh |
| Kinetic Energy | 907.83087151 | Eh |
| Virial Ratio | 2.00491646 | |
| Dispersion correction | -0.028691642 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.88202 | -1.33358 | -0.45156 |
| y | -8.76975 | 8.39637 | -0.37338 |
| z | -2.53099 | 2.51867 | -0.01232 |
| μ [Debye] | 1.48966 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29418376 | Eh |
| Final Single Point Energy | -912.3228754 | |
| Nuclear Repulsion | 1873.09869548 | Eh |
| Dispersion correction | -0.028691642 | Eh |
Report data
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