GENERAL INFO
| Title: | spiroxamine_CONF445_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434055 |
| 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 | 1.411481 |
| O1 | C5 | 1.420125 |
| O2 | C12 | 1.407256 |
| O2 | C5 | 1.404088 |
| N3 | C16 | 1.448495 |
| N3 | C18 | 1.452006 |
| N3 | C17 | 1.449958 |
| C4 | H22 | 1.101097 |
| C4 | C6 | 1.531909 |
| C4 | C7 | 1.532258 |
| C4 | C8 | 1.552441 |
| C5 | C9 | 1.525741 |
| C5 | C10 | 1.520176 |
| C6 | H23 | 1.091134 |
| C6 | H24 | 1.093495 |
| C6 | C9 | 1.526085 |
| C7 | C10 | 1.525716 |
| C7 | H26 | 1.091320 |
| C7 | H25 | 1.093431 |
| C8 | C14 | 1.530106 |
| C8 | C13 | 1.532741 |
| C8 | C15 | 1.532643 |
| C9 | H27 | 1.093772 |
| C9 | H28 | 1.094472 |
| C10 | H30 | 1.093041 |
| C10 | H29 | 1.094273 |
| C11 | C16 | 1.528362 |
| C11 | H31 | 1.094848 |
| C11 | C12 | 1.521656 |
| C12 | H33 | 1.097937 |
| C12 | H32 | 1.090323 |
| C13 | H35 | 1.091809 |
| C13 | H34 | 1.090173 |
| C13 | H36 | 1.092474 |
| C14 | H37 | 1.092027 |
| C14 | H38 | 1.090910 |
| C14 | H39 | 1.090754 |
| C15 | H42 | 1.090270 |
| C15 | H41 | 1.091795 |
| C15 | H40 | 1.092595 |
| C16 | H43 | 1.093542 |
| C16 | H44 | 1.099890 |
| C17 | H46 | 1.093845 |
| C17 | H45 | 1.103510 |
| C17 | C19 | 1.522213 |
| C18 | H48 | 1.092469 |
| C18 | H47 | 1.092728 |
| C18 | C20 | 1.528025 |
| C19 | H50 | 1.093016 |
| C19 | C21 | 1.521937 |
| C19 | H49 | 1.093334 |
| C20 | H51 | 1.090845 |
| C20 | H53 | 1.090442 |
| C20 | H52 | 1.090776 |
| C21 | H54 | 1.091175 |
| C21 | H56 | 1.089649 |
| C21 | H55 | 1.091330 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29603204 | Eh |
| Nuclear Repulsion | 1862.73071299 | Eh |
| Electronic Energy | -2775.02674503 | Eh |
| One Electron Energy | -4938.56835750 | Eh |
| Two Electron Energy | 2163.54161247 | Eh |
| Potential Energy | -1820.12501560 | Eh |
| Kinetic Energy | 907.82898356 | Eh |
| Virial Ratio | 2.00492058 | |
| Dispersion correction | -0.028105378 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.03176 | -0.46175 | -0.42999 |
| y | -8.61368 | 8.50718 | -0.10649 |
| z | -3.30573 | 3.07106 | -0.23467 |
| μ [Debye] | 1.27420 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29603204 | Eh |
| Final Single Point Energy | -912.32413742 | |
| Nuclear Repulsion | 1862.73071299 | Eh |
| Dispersion correction | -0.028105378 | Eh |
Report data
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