GENERAL INFO
| Title: | spiroxamine_CONF101_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434156 |
| 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 | 1.419507 |
| O1 | C11 | 1.411598 |
| O2 | C5 | 1.403301 |
| O2 | C12 | 1.407384 |
| N3 | C18 | 1.453090 |
| N3 | C17 | 1.452389 |
| N3 | C16 | 1.449636 |
| C4 | C7 | 1.532392 |
| C4 | H22 | 1.101051 |
| C4 | C6 | 1.532309 |
| C4 | C8 | 1.552206 |
| C5 | C9 | 1.526310 |
| C5 | C10 | 1.519911 |
| C6 | H23 | 1.091307 |
| C6 | C9 | 1.525441 |
| C6 | H24 | 1.093297 |
| C7 | H26 | 1.091043 |
| C7 | C10 | 1.525958 |
| C7 | H25 | 1.093683 |
| C8 | C15 | 1.532826 |
| C8 | C13 | 1.530093 |
| C8 | C14 | 1.532543 |
| C9 | H28 | 1.094422 |
| C9 | H27 | 1.093751 |
| C10 | H29 | 1.094371 |
| C10 | H30 | 1.093021 |
| C11 | C12 | 1.523373 |
| C11 | C16 | 1.526140 |
| C11 | H31 | 1.095342 |
| C12 | H33 | 1.097799 |
| C12 | H32 | 1.090220 |
| C13 | H36 | 1.091963 |
| C13 | H35 | 1.090659 |
| C13 | H34 | 1.090902 |
| C14 | H37 | 1.090114 |
| C14 | H38 | 1.091780 |
| C14 | H39 | 1.092402 |
| C15 | H42 | 1.090198 |
| C15 | H40 | 1.091679 |
| C15 | H41 | 1.092693 |
| C16 | H44 | 1.101172 |
| C16 | H43 | 1.092970 |
| C17 | H45 | 1.093324 |
| C17 | H46 | 1.103937 |
| C17 | C19 | 1.523078 |
| C18 | C20 | 1.519624 |
| C18 | H47 | 1.091412 |
| C18 | H48 | 1.102581 |
| C19 | H49 | 1.092347 |
| C19 | C21 | 1.521754 |
| C19 | H50 | 1.093184 |
| C20 | H52 | 1.089794 |
| C20 | H51 | 1.090491 |
| C20 | H53 | 1.090324 |
| C21 | H56 | 1.089679 |
| C21 | H54 | 1.091294 |
| C21 | H55 | 1.091354 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29776189 | Eh |
| Nuclear Repulsion | 1868.80592414 | Eh |
| Electronic Energy | -2781.10368602 | Eh |
| One Electron Energy | -4950.66215437 | Eh |
| Two Electron Energy | 2169.55846835 | Eh |
| Potential Energy | -1820.13114370 | Eh |
| Kinetic Energy | 907.83338182 | Eh |
| Virial Ratio | 2.00491762 | |
| Dispersion correction | -0.028186248 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.55315 | -1.93193 | -0.37878 |
| y | -7.68073 | 7.42416 | -0.25657 |
| z | 1.01605 | -1.07339 | -0.05735 |
| μ [Debye] | 1.17198 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29776189 | Eh |
| Final Single Point Energy | -912.32594813 | |
| Nuclear Repulsion | 1868.80592414 | Eh |
| Dispersion correction | -0.028186248 | Eh |
Report data
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