GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430186 |
| 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 | 1.211654 |
| O2 | C19 | 1.321934 |
| O2 | C21 | 1.427546 |
| O3 | C19 | 1.206347 |
| N4 | C12 | 1.270741 |
| N4 | C6 | 1.455693 |
| N5 | H32 | 1.011080 |
| N5 | C12 | 1.387831 |
| N5 | C8 | 1.361679 |
| C6 | C9 | 1.528621 |
| C6 | C8 | 1.526351 |
| C6 | C7 | 1.544440 |
| C7 | C10 | 1.525458 |
| C7 | C11 | 1.523733 |
| C7 | H22 | 1.095348 |
| C9 | H23 | 1.091646 |
| C9 | H25 | 1.088614 |
| C9 | H24 | 1.090459 |
| C10 | H26 | 1.091832 |
| C10 | H27 | 1.091634 |
| C10 | H28 | 1.091097 |
| C11 | H31 | 1.091350 |
| C11 | H30 | 1.091321 |
| C11 | H29 | 1.090052 |
| C12 | C13 | 1.474847 |
| C13 | C15 | 1.389102 |
| C13 | C14 | 1.399926 |
| C14 | C19 | 1.484902 |
| C14 | C17 | 1.390164 |
| C15 | C16 | 1.392261 |
| C15 | H33 | 1.083131 |
| C16 | C20 | 1.496742 |
| C16 | C18 | 1.391392 |
| C17 | H34 | 1.082229 |
| C17 | C18 | 1.384033 |
| C18 | H35 | 1.083091 |
| C20 | H37 | 1.089434 |
| C20 | H36 | 1.089513 |
| C20 | H38 | 1.092402 |
| C21 | H40 | 1.089596 |
| C21 | H41 | 1.085791 |
| C21 | H39 | 1.089734 |
Solvation input
| CPCM Dielectric | -0.03424863Eh |
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 | -957.08270205 | Eh |
| Nuclear Repulsion | 1746.86738115 | Eh |
| Electronic Energy | -2703.95008320 | Eh |
| One Electron Energy | -4771.50142521 | Eh |
| Two Electron Energy | 2067.55134202 | Eh |
| Potential Energy | -1909.97828376 | Eh |
| Kinetic Energy | 952.89558171 | Eh |
| Virial Ratio | 2.00439410 | |
| Dispersion correction | -0.021274000 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.63031 | 14.54631 | 0.91600 |
| y | 13.07084 | -11.69296 | 1.37787 |
| z | -1.37509 | 1.19283 | -0.18226 |
| μ [Debye] | 4.23102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08270205 | Eh |
| Final Single Point Energy | -957.10397605 | |
| CPCM Dielectric | -0.03424863 | Eh |
| Nuclear Repulsion | 1746.86738115 | Eh |
| Dispersion correction | -0.021274000 | Eh |
Report data
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