GENERAL INFO
| Title: | spiroxamine_CONF98_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433991 |
| 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 | 1.413777 |
| O1 | C11 | 1.413438 |
| O2 | C5 | 1.402608 |
| O2 | C12 | 1.401235 |
| N3 | C17 | 1.452315 |
| N3 | C18 | 1.455722 |
| N3 | C16 | 1.445381 |
| C4 | C7 | 1.532236 |
| C4 | H22 | 1.101012 |
| C4 | C6 | 1.532222 |
| C4 | C8 | 1.551426 |
| C5 | C10 | 1.529332 |
| C5 | C9 | 1.516912 |
| C6 | H23 | 1.091151 |
| C6 | C9 | 1.526155 |
| C6 | H24 | 1.093448 |
| C7 | C10 | 1.525573 |
| C7 | H25 | 1.093938 |
| C7 | H26 | 1.091032 |
| C8 | C13 | 1.532789 |
| C8 | C15 | 1.530460 |
| C8 | C14 | 1.532854 |
| C9 | H28 | 1.094217 |
| C9 | H27 | 1.092157 |
| C10 | H29 | 1.094466 |
| C10 | H30 | 1.094222 |
| C11 | H31 | 1.095817 |
| C11 | C16 | 1.522581 |
| C11 | C12 | 1.536605 |
| C12 | H33 | 1.090903 |
| C12 | H32 | 1.099995 |
| C13 | H36 | 1.090121 |
| C13 | H35 | 1.091759 |
| C13 | H34 | 1.092495 |
| C14 | H39 | 1.092558 |
| C14 | H37 | 1.091776 |
| C14 | H38 | 1.090218 |
| C15 | H40 | 1.091094 |
| C15 | H41 | 1.090797 |
| C15 | H42 | 1.091983 |
| C16 | H44 | 1.104543 |
| C16 | H43 | 1.094331 |
| C17 | H46 | 1.103648 |
| C17 | H45 | 1.092533 |
| C17 | C19 | 1.524804 |
| C18 | C20 | 1.519628 |
| C18 | H47 | 1.088184 |
| C18 | H48 | 1.103196 |
| C19 | C21 | 1.520899 |
| C19 | H50 | 1.093527 |
| C19 | H49 | 1.094100 |
| C20 | H52 | 1.090513 |
| C20 | H51 | 1.089395 |
| C20 | H53 | 1.090894 |
| C21 | H54 | 1.090208 |
| C21 | H56 | 1.088899 |
| C21 | H55 | 1.091618 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29547977 | Eh |
| Nuclear Repulsion | 1918.09516595 | Eh |
| Electronic Energy | -2830.39064572 | Eh |
| One Electron Energy | -5049.14387928 | Eh |
| Two Electron Energy | 2218.75323356 | Eh |
| Potential Energy | -1820.12867950 | Eh |
| Kinetic Energy | 907.83319973 | Eh |
| Virial Ratio | 2.00491531 | |
| Dispersion correction | -0.029771684 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.04761 | -2.16157 | -0.11396 |
| y | -15.04340 | 14.81912 | -0.22427 |
| z | -2.22332 | 2.68452 | 0.46120 |
| μ [Debye] | 1.33533 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29547977 | Eh |
| Final Single Point Energy | -912.32525146 | |
| Nuclear Repulsion | 1918.09516595 | Eh |
| Dispersion correction | -0.029771684 | Eh |
Report data
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