GENERAL INFO
| Title: | spiroxamine_CONF822_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433999 |
| 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 | 1.406789 |
| O1 | C5 | 1.415728 |
| O2 | C12 | 1.403907 |
| O2 | C5 | 1.405321 |
| N3 | C16 | 1.442906 |
| N3 | C18 | 1.449080 |
| N3 | C17 | 1.448929 |
| C4 | C7 | 1.532662 |
| C4 | H22 | 1.101148 |
| C4 | C6 | 1.532612 |
| C4 | C8 | 1.551531 |
| C5 | C10 | 1.519320 |
| C5 | C9 | 1.526155 |
| C6 | H23 | 1.091218 |
| C6 | C9 | 1.526251 |
| C6 | H24 | 1.093170 |
| C7 | H26 | 1.091171 |
| C7 | C10 | 1.525317 |
| C7 | H25 | 1.093467 |
| C8 | C15 | 1.532432 |
| C8 | C13 | 1.530391 |
| C8 | C14 | 1.532748 |
| C9 | H28 | 1.094549 |
| C9 | H27 | 1.093905 |
| C10 | H30 | 1.092566 |
| C10 | H29 | 1.094486 |
| C11 | C12 | 1.528347 |
| C11 | H31 | 1.095847 |
| C11 | C16 | 1.525852 |
| C12 | H32 | 1.092313 |
| C12 | H33 | 1.097773 |
| C13 | H34 | 1.090783 |
| C13 | H35 | 1.092060 |
| C13 | H36 | 1.090754 |
| C14 | H37 | 1.090162 |
| C14 | H38 | 1.091757 |
| C14 | H39 | 1.092532 |
| C15 | H41 | 1.092575 |
| C15 | H40 | 1.091838 |
| C15 | H42 | 1.090115 |
| C16 | H44 | 1.092962 |
| C16 | H43 | 1.105058 |
| C17 | H45 | 1.104251 |
| C17 | C19 | 1.522847 |
| C17 | H46 | 1.093603 |
| C18 | H48 | 1.091822 |
| C18 | C20 | 1.519904 |
| C18 | H47 | 1.103407 |
| C19 | H50 | 1.092085 |
| C19 | C21 | 1.521789 |
| C19 | H49 | 1.093459 |
| C20 | H53 | 1.090424 |
| C20 | H51 | 1.089355 |
| C20 | H52 | 1.090358 |
| C21 | H55 | 1.089763 |
| C21 | H56 | 1.091586 |
| C21 | H54 | 1.091394 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29353261 | Eh |
| Nuclear Repulsion | 1925.36915024 | Eh |
| Electronic Energy | -2837.66268285 | Eh |
| One Electron Energy | -5063.97277110 | Eh |
| Two Electron Energy | 2226.31008826 | Eh |
| Potential Energy | -1820.13475063 | Eh |
| Kinetic Energy | 907.84121803 | Eh |
| Virial Ratio | 2.00490429 | |
| Dispersion correction | -0.029338963 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.50184 | -3.90155 | -0.39971 |
| y | -15.43979 | 15.44961 | 0.00982 |
| z | 0.44664 | -0.66145 | -0.21481 |
| μ [Debye] | 1.15367 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29353261 | Eh |
| Final Single Point Energy | -912.32287157 | |
| Nuclear Repulsion | 1925.36915024 | Eh |
| Dispersion correction | -0.029338963 | Eh |
Report data
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