GENERAL INFO
| Title: | spiroxamine_CONF191_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434119 |
| 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 | 1.413863 |
| O1 | C5 | 1.415795 |
| O2 | C12 | 1.400100 |
| O2 | C5 | 1.402473 |
| N3 | C16 | 1.443390 |
| N3 | C17 | 1.450515 |
| N3 | C18 | 1.454290 |
| C4 | C7 | 1.532332 |
| C4 | H22 | 1.100889 |
| C4 | C6 | 1.532532 |
| C4 | C8 | 1.552349 |
| C5 | C10 | 1.528266 |
| C5 | C9 | 1.517483 |
| C6 | H23 | 1.091028 |
| C6 | C9 | 1.525510 |
| C6 | H24 | 1.093538 |
| C7 | H26 | 1.091344 |
| C7 | C10 | 1.525728 |
| C7 | H25 | 1.093086 |
| C8 | C15 | 1.533061 |
| C8 | C13 | 1.530885 |
| C8 | C14 | 1.532410 |
| C9 | H28 | 1.094336 |
| C9 | H27 | 1.092353 |
| C10 | H30 | 1.094297 |
| C10 | H29 | 1.094469 |
| C11 | H31 | 1.096929 |
| C11 | C12 | 1.532828 |
| C11 | C16 | 1.520200 |
| C12 | H33 | 1.090902 |
| C12 | H32 | 1.100313 |
| C13 | H36 | 1.090979 |
| C13 | H34 | 1.091981 |
| C13 | H35 | 1.090815 |
| C14 | H38 | 1.090116 |
| C14 | H39 | 1.091734 |
| C14 | H37 | 1.092617 |
| C15 | H41 | 1.092467 |
| C15 | H40 | 1.091746 |
| C15 | H42 | 1.090220 |
| C16 | H44 | 1.104826 |
| C16 | H43 | 1.095929 |
| C17 | C19 | 1.523613 |
| C17 | H45 | 1.102871 |
| C17 | H46 | 1.094803 |
| C18 | H48 | 1.089245 |
| C18 | H47 | 1.092496 |
| C18 | C20 | 1.527883 |
| C19 | H49 | 1.093249 |
| C19 | H50 | 1.093312 |
| C19 | C21 | 1.521367 |
| C20 | H53 | 1.090826 |
| C20 | H52 | 1.090230 |
| C20 | H51 | 1.090751 |
| C21 | H54 | 1.089065 |
| C21 | H56 | 1.090125 |
| C21 | H55 | 1.091345 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29532130 | Eh |
| Nuclear Repulsion | 1924.91522700 | Eh |
| Electronic Energy | -2837.21054830 | Eh |
| One Electron Energy | -5062.81936864 | Eh |
| Two Electron Energy | 2225.60882034 | Eh |
| Potential Energy | -1820.12602039 | Eh |
| Kinetic Energy | 907.83069908 | Eh |
| Virial Ratio | 2.00491790 | |
| Dispersion correction | -0.030473054 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.84520 | -2.99749 | -0.15229 |
| y | -16.92564 | 16.71052 | -0.21512 |
| z | -0.27662 | 0.64413 | 0.36751 |
| μ [Debye] | 1.14952 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.2953213 | Eh |
| Final Single Point Energy | -912.32579436 | |
| Nuclear Repulsion | 1924.915227 | Eh |
| Dispersion correction | -0.030473054 | Eh |
Report data
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