GENERAL INFO
| Title: | spiroxamine_CONF74_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434012 |
| 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 | 1.414419 |
| O1 | C5 | 1.416157 |
| O2 | C12 | 1.400093 |
| O2 | C5 | 1.403671 |
| N3 | C18 | 1.446054 |
| N3 | C16 | 1.438793 |
| N3 | C17 | 1.447969 |
| C4 | H22 | 1.101106 |
| C4 | C7 | 1.531642 |
| C4 | C6 | 1.531822 |
| C4 | C8 | 1.551686 |
| C5 | C10 | 1.528739 |
| C5 | C9 | 1.518700 |
| C6 | H23 | 1.091003 |
| C6 | C9 | 1.525617 |
| C6 | H24 | 1.094139 |
| C7 | H26 | 1.091242 |
| C7 | C10 | 1.526162 |
| C7 | H25 | 1.093967 |
| C8 | C15 | 1.532439 |
| C8 | C13 | 1.529353 |
| C8 | C14 | 1.533087 |
| C9 | H27 | 1.092363 |
| C9 | H28 | 1.094324 |
| C10 | H30 | 1.094233 |
| C10 | H29 | 1.094470 |
| C11 | H31 | 1.097143 |
| C11 | C12 | 1.531397 |
| C11 | C16 | 1.521242 |
| C12 | H32 | 1.100346 |
| C12 | H33 | 1.090864 |
| C13 | H36 | 1.090994 |
| C13 | H34 | 1.092071 |
| C13 | H35 | 1.090815 |
| C14 | H38 | 1.090146 |
| C14 | H39 | 1.091798 |
| C14 | H37 | 1.092613 |
| C15 | H41 | 1.092512 |
| C15 | H40 | 1.091740 |
| C15 | H42 | 1.090255 |
| C16 | H44 | 1.103959 |
| C16 | H43 | 1.097098 |
| C17 | H46 | 1.093084 |
| C17 | H45 | 1.094816 |
| C17 | C19 | 1.531404 |
| C18 | H47 | 1.096077 |
| C18 | C20 | 1.530118 |
| C18 | H48 | 1.092978 |
| C19 | H49 | 1.092232 |
| C19 | H50 | 1.092723 |
| C19 | C21 | 1.521761 |
| C20 | H53 | 1.091067 |
| C20 | H51 | 1.088951 |
| C20 | H52 | 1.090918 |
| C21 | H56 | 1.090151 |
| C21 | H54 | 1.091363 |
| C21 | H55 | 1.091720 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29256934 | Eh |
| Nuclear Repulsion | 1952.96095687 | Eh |
| Electronic Energy | -2865.25352621 | Eh |
| One Electron Energy | -5118.92610610 | Eh |
| Two Electron Energy | 2253.67257990 | Eh |
| Potential Energy | -1820.11971007 | Eh |
| Kinetic Energy | 907.82714074 | Eh |
| Virial Ratio | 2.00491881 | |
| Dispersion correction | -0.031883215 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.62987 | -4.90299 | -0.27312 |
| y | -18.40552 | 18.24558 | -0.15994 |
| z | 3.18000 | -2.83276 | 0.34723 |
| μ [Debye] | 1.19423 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29256934 | Eh |
| Final Single Point Energy | -912.32445255 | |
| Nuclear Repulsion | 1952.96095687 | Eh |
| Dispersion correction | -0.031883215 | Eh |
Report data
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