GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF93_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430163 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H20N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C8 | 1.211670 |
| O2 | C21 | 1.428443 |
| O2 | C19 | 1.320312 |
| O3 | C19 | 1.207675 |
| N4 | C12 | 1.269924 |
| N4 | C6 | 1.459289 |
| N5 | C12 | 1.384396 |
| N5 | H32 | 1.010738 |
| N5 | C8 | 1.362861 |
| C6 | C9 | 1.531716 |
| C6 | C8 | 1.526964 |
| C6 | C7 | 1.541534 |
| C7 | H22 | 1.095317 |
| C7 | C10 | 1.524041 |
| C7 | C11 | 1.523744 |
| C9 | H24 | 1.090455 |
| C9 | H25 | 1.088563 |
| C9 | H23 | 1.091289 |
| C10 | H28 | 1.091258 |
| C10 | H26 | 1.091069 |
| C10 | H27 | 1.089633 |
| C11 | H31 | 1.090365 |
| C11 | H29 | 1.091423 |
| C11 | H30 | 1.091793 |
| C12 | C13 | 1.481545 |
| C13 | C15 | 1.389475 |
| C13 | C14 | 1.394799 |
| C14 | C17 | 1.393430 |
| C14 | C19 | 1.481267 |
| C15 | C16 | 1.390926 |
| C15 | H33 | 1.083751 |
| C16 | C18 | 1.393074 |
| C16 | C20 | 1.496812 |
| C17 | H34 | 1.081555 |
| C17 | C18 | 1.382356 |
| C18 | H35 | 1.083325 |
| C20 | H37 | 1.091482 |
| C20 | H38 | 1.088962 |
| C20 | H36 | 1.090928 |
| C21 | H40 | 1.090144 |
| C21 | H41 | 1.086436 |
| C21 | H39 | 1.090150 |
Solvation input
| CPCM Dielectric | -0.03468922Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.08135305 | Eh |
| Nuclear Repulsion | 1735.72107258 | Eh |
| Electronic Energy | -2692.80242563 | Eh |
| One Electron Energy | -4750.45946291 | Eh |
| Two Electron Energy | 2057.65703728 | Eh |
| Potential Energy | -1909.97439034 | Eh |
| Kinetic Energy | 952.89303729 | Eh |
| Virial Ratio | 2.00439537 | |
| Dispersion correction | -0.020635110 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.79438 | 9.56478 | 2.77040 |
| y | 0.98243 | -0.33785 | 0.64458 |
| z | 9.06136 | -8.70487 | 0.35648 |
| μ [Debye] | 7.28644 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08135305 | Eh |
| Final Single Point Energy | -957.10198816 | |
| CPCM Dielectric | -0.03468922 | Eh |
| Nuclear Repulsion | 1735.72107258 | Eh |
| Dispersion correction | -0.020635110 | Eh |
Report data
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