GENERAL INFO
| Title: | spiroxamine_CONF405_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434062 |
| 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 | 1.410091 |
| O1 | C5 | 1.413175 |
| O2 | C12 | 1.401045 |
| O2 | C5 | 1.404790 |
| N3 | C18 | 1.449734 |
| N3 | C16 | 1.445276 |
| N3 | C17 | 1.450108 |
| C4 | H22 | 1.101020 |
| C4 | C7 | 1.532077 |
| C4 | C6 | 1.531710 |
| C4 | C8 | 1.551507 |
| C5 | C10 | 1.529394 |
| C5 | C9 | 1.518114 |
| C6 | H23 | 1.090915 |
| C6 | C9 | 1.525725 |
| C6 | H24 | 1.094054 |
| C7 | H26 | 1.091341 |
| C7 | C10 | 1.525592 |
| C7 | H25 | 1.093839 |
| C8 | C15 | 1.532837 |
| C8 | C13 | 1.529741 |
| C8 | C14 | 1.532417 |
| C9 | H28 | 1.094199 |
| C9 | H27 | 1.092204 |
| C10 | H30 | 1.094473 |
| C10 | H29 | 1.094302 |
| C11 | H31 | 1.097313 |
| C11 | C12 | 1.533953 |
| C11 | C16 | 1.519368 |
| C12 | H33 | 1.090788 |
| C12 | H32 | 1.099967 |
| C13 | H35 | 1.091078 |
| C13 | H36 | 1.092053 |
| C13 | H34 | 1.090530 |
| C14 | H38 | 1.090094 |
| C14 | H39 | 1.091638 |
| C14 | H37 | 1.092508 |
| C15 | H40 | 1.092392 |
| C15 | H42 | 1.091805 |
| C15 | H41 | 1.090257 |
| C16 | H43 | 1.105242 |
| C16 | H44 | 1.092963 |
| C17 | H45 | 1.102993 |
| C17 | H46 | 1.092338 |
| C17 | C19 | 1.523968 |
| C18 | H48 | 1.092438 |
| C18 | H47 | 1.103290 |
| C18 | C20 | 1.519111 |
| C19 | H49 | 1.093075 |
| C19 | H50 | 1.094148 |
| C19 | C21 | 1.519694 |
| C20 | H51 | 1.088982 |
| C20 | H53 | 1.090203 |
| C20 | H52 | 1.090093 |
| C21 | H54 | 1.089906 |
| C21 | H55 | 1.088231 |
| C21 | H56 | 1.091890 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29476679 | Eh |
| Nuclear Repulsion | 1956.63311025 | Eh |
| Electronic Energy | -2868.92787704 | Eh |
| One Electron Energy | -5126.38047601 | Eh |
| Two Electron Energy | 2257.45259897 | Eh |
| Potential Energy | -1820.14603806 | Eh |
| Kinetic Energy | 907.85127126 | Eh |
| Virial Ratio | 2.00489452 | |
| Dispersion correction | -0.031662147 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.91028 | -4.38881 | -0.47853 |
| y | -17.22974 | 17.17501 | -0.05473 |
| z | -1.20176 | 1.52379 | 0.32203 |
| μ [Debye] | 1.47269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29476679 | Eh |
| Final Single Point Energy | -912.32642894 | |
| Nuclear Repulsion | 1956.63311025 | Eh |
| Dispersion correction | -0.031662147 | Eh |
Report data
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