GENERAL INFO
| Title: | spiroxamine_CONF67_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434018 |
| 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 | 1.409278 |
| O1 | C5 | 1.407218 |
| O2 | C12 | 1.408353 |
| O2 | C5 | 1.402048 |
| N3 | C17 | 1.454535 |
| N3 | C18 | 1.450615 |
| N3 | C16 | 1.442153 |
| C4 | H22 | 1.100839 |
| C4 | C6 | 1.532171 |
| C4 | C7 | 1.532504 |
| C4 | C8 | 1.551890 |
| C5 | C10 | 1.516328 |
| C5 | C9 | 1.529620 |
| C6 | C9 | 1.525978 |
| C6 | H23 | 1.091120 |
| C6 | H24 | 1.093658 |
| C7 | C10 | 1.526214 |
| C7 | H25 | 1.093304 |
| C7 | H26 | 1.091362 |
| C8 | C14 | 1.531006 |
| C8 | C13 | 1.532611 |
| C8 | C15 | 1.532267 |
| C9 | H28 | 1.094262 |
| C9 | H27 | 1.094690 |
| C10 | H30 | 1.092814 |
| C10 | H29 | 1.093852 |
| C11 | C16 | 1.523871 |
| C11 | H31 | 1.100486 |
| C11 | C12 | 1.541212 |
| C12 | H33 | 1.095793 |
| C12 | H32 | 1.091092 |
| C13 | H35 | 1.092490 |
| C13 | H34 | 1.091815 |
| C13 | H36 | 1.090070 |
| C14 | H38 | 1.091042 |
| C14 | H39 | 1.090551 |
| C14 | H37 | 1.092034 |
| C15 | H41 | 1.090241 |
| C15 | H42 | 1.092664 |
| C15 | H40 | 1.091799 |
| C16 | H43 | 1.101614 |
| C16 | H44 | 1.093282 |
| C17 | H46 | 1.088866 |
| C17 | H45 | 1.102449 |
| C17 | C19 | 1.521951 |
| C18 | H47 | 1.103198 |
| C18 | H48 | 1.091970 |
| C18 | C20 | 1.519741 |
| C19 | H49 | 1.094166 |
| C19 | H50 | 1.092399 |
| C19 | C21 | 1.521346 |
| C20 | H51 | 1.089830 |
| C20 | H53 | 1.090369 |
| C20 | H52 | 1.090922 |
| C21 | H54 | 1.091547 |
| C21 | H55 | 1.089880 |
| C21 | H56 | 1.092098 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29526867 | Eh |
| Nuclear Repulsion | 1938.07638954 | Eh |
| Electronic Energy | -2850.37165821 | Eh |
| One Electron Energy | -5089.34101245 | Eh |
| Two Electron Energy | 2238.96935424 | Eh |
| Potential Energy | -1820.13953359 | Eh |
| Kinetic Energy | 907.84426492 | Eh |
| Virial Ratio | 2.00490283 | |
| Dispersion correction | -0.030683081 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.83677 | -4.98130 | -0.14453 |
| y | -9.46115 | 9.62261 | 0.16146 |
| z | -1.78359 | 1.28736 | -0.49623 |
| μ [Debye] | 1.37634 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29526867 | Eh |
| Final Single Point Energy | -912.32595175 | |
| Nuclear Repulsion | 1938.07638954 | Eh |
| Dispersion correction | -0.030683081 | Eh |
Report data
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