GENERAL INFO
| Title: | spiroxamine_CONF187_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434121 |
| 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 | 1.412364 |
| O1 | C5 | 1.417353 |
| O2 | C12 | 1.403668 |
| O2 | C5 | 1.405805 |
| N3 | C17 | 1.451977 |
| N3 | C18 | 1.448781 |
| N3 | C16 | 1.443510 |
| C4 | C7 | 1.532947 |
| C4 | H22 | 1.101014 |
| C4 | C6 | 1.532678 |
| C4 | C8 | 1.552213 |
| C5 | C9 | 1.524760 |
| C5 | C10 | 1.521642 |
| C6 | C9 | 1.526670 |
| C6 | H23 | 1.090905 |
| C6 | H24 | 1.093620 |
| C7 | C10 | 1.524458 |
| C7 | H25 | 1.093410 |
| C7 | H26 | 1.091561 |
| C8 | C13 | 1.532298 |
| C8 | C15 | 1.532665 |
| C8 | C14 | 1.530716 |
| C9 | H28 | 1.094398 |
| C9 | H27 | 1.093712 |
| C10 | H30 | 1.093208 |
| C10 | H29 | 1.094385 |
| C11 | C12 | 1.526798 |
| C11 | C16 | 1.531008 |
| C11 | H31 | 1.095417 |
| C12 | H32 | 1.092440 |
| C12 | H33 | 1.097932 |
| C13 | H36 | 1.092410 |
| C13 | H35 | 1.091821 |
| C13 | H34 | 1.090195 |
| C14 | H39 | 1.091974 |
| C14 | H37 | 1.091237 |
| C14 | H38 | 1.090671 |
| C15 | H42 | 1.091797 |
| C15 | H41 | 1.092694 |
| C15 | H40 | 1.090156 |
| C16 | H43 | 1.095592 |
| C16 | H44 | 1.094588 |
| C17 | C19 | 1.524968 |
| C17 | H46 | 1.092524 |
| C17 | H45 | 1.101187 |
| C18 | H48 | 1.091424 |
| C18 | H47 | 1.103004 |
| C18 | C20 | 1.520409 |
| C19 | C21 | 1.521955 |
| C19 | H50 | 1.092319 |
| C19 | H49 | 1.093105 |
| C20 | H53 | 1.089957 |
| C20 | H52 | 1.090637 |
| C20 | H51 | 1.090012 |
| C21 | H55 | 1.091539 |
| C21 | H54 | 1.089832 |
| C21 | H56 | 1.091524 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29384741 | Eh |
| Nuclear Repulsion | 1939.47375255 | Eh |
| Electronic Energy | -2851.76759996 | Eh |
| One Electron Energy | -5091.99584047 | Eh |
| Two Electron Energy | 2240.22824051 | Eh |
| Potential Energy | -1820.11963532 | Eh |
| Kinetic Energy | 907.82578791 | Eh |
| Virial Ratio | 2.00492171 | |
| Dispersion correction | -0.030380847 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.77076 | -4.88022 | -0.10947 |
| y | -15.66982 | 15.79483 | 0.12501 |
| z | -3.36891 | 3.04479 | -0.32412 |
| μ [Debye] | 0.92580 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29384741 | Eh |
| Final Single Point Energy | -912.32422826 | |
| Nuclear Repulsion | 1939.47375255 | Eh |
| Dispersion correction | -0.030380847 | Eh |
Report data
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