GENERAL INFO
| Title: | spiroxamine_CONF432_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434058 |
| 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 | 1.404110 |
| O1 | C5 | 1.413493 |
| O2 | C12 | 1.405532 |
| O2 | C5 | 1.410547 |
| N3 | C16 | 1.440330 |
| N3 | C18 | 1.446245 |
| N3 | C17 | 1.447789 |
| C4 | C7 | 1.532176 |
| C4 | H22 | 1.101100 |
| C4 | C6 | 1.532957 |
| C4 | C8 | 1.552308 |
| C5 | C10 | 1.522529 |
| C5 | C9 | 1.522928 |
| C6 | H23 | 1.091121 |
| C6 | C9 | 1.527100 |
| C6 | H24 | 1.093248 |
| C7 | H26 | 1.091337 |
| C7 | C10 | 1.523894 |
| C7 | H25 | 1.093165 |
| C8 | C15 | 1.533109 |
| C8 | C13 | 1.531001 |
| C8 | C14 | 1.533000 |
| C9 | H28 | 1.094376 |
| C9 | H27 | 1.093553 |
| C10 | H30 | 1.092803 |
| C10 | H29 | 1.094654 |
| C11 | C12 | 1.524558 |
| C11 | H31 | 1.094514 |
| C11 | C16 | 1.530359 |
| C12 | H32 | 1.092719 |
| C12 | H33 | 1.097673 |
| C13 | H35 | 1.090680 |
| C13 | H36 | 1.090958 |
| C13 | H34 | 1.092033 |
| C14 | H37 | 1.090135 |
| C14 | H38 | 1.091794 |
| C14 | H39 | 1.092766 |
| C15 | H41 | 1.092609 |
| C15 | H40 | 1.091826 |
| C15 | H42 | 1.090273 |
| C16 | H44 | 1.094113 |
| C16 | H43 | 1.104296 |
| C17 | H45 | 1.102613 |
| C17 | C19 | 1.526174 |
| C17 | H46 | 1.093572 |
| C18 | H48 | 1.094293 |
| C18 | H47 | 1.092582 |
| C18 | C20 | 1.528597 |
| C19 | C21 | 1.521209 |
| C19 | H49 | 1.093831 |
| C19 | H50 | 1.093745 |
| C20 | H51 | 1.090746 |
| C20 | H52 | 1.090751 |
| C20 | H53 | 1.091186 |
| C21 | H54 | 1.088319 |
| C21 | H56 | 1.089940 |
| C21 | H55 | 1.091435 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29193959 | Eh |
| Nuclear Repulsion | 1966.46226968 | Eh |
| Electronic Energy | -2878.75420927 | Eh |
| One Electron Energy | -5146.25538666 | Eh |
| Two Electron Energy | 2267.50117739 | Eh |
| Potential Energy | -1820.12642492 | Eh |
| Kinetic Energy | 907.83448534 | Eh |
| Virial Ratio | 2.00490999 | |
| Dispersion correction | -0.031762509 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.74573 | -4.23642 | -0.49070 |
| y | -15.70817 | 15.70344 | -0.00474 |
| z | 1.66679 | -1.73908 | -0.07229 |
| μ [Debye] | 1.26077 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29193959 | Eh |
| Final Single Point Energy | -912.3237021 | |
| Nuclear Repulsion | 1966.46226968 | Eh |
| Dispersion correction | -0.031762509 | Eh |
Report data
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