GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430175 |
| 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 | 1.211590 |
| O2 | C21 | 1.428106 |
| O2 | C19 | 1.320920 |
| O3 | C19 | 1.207912 |
| N4 | C12 | 1.268794 |
| N4 | C6 | 1.457869 |
| N5 | C12 | 1.384199 |
| N5 | H32 | 1.010552 |
| N5 | C8 | 1.362058 |
| C6 | C8 | 1.527152 |
| C6 | C9 | 1.528309 |
| C6 | C7 | 1.543906 |
| C7 | C11 | 1.523631 |
| C7 | C10 | 1.524970 |
| C7 | H22 | 1.095122 |
| C9 | H25 | 1.090801 |
| C9 | H24 | 1.088671 |
| C9 | H23 | 1.090736 |
| C10 | H28 | 1.090772 |
| C10 | H27 | 1.091568 |
| C10 | H26 | 1.090961 |
| C11 | H30 | 1.091572 |
| C11 | H29 | 1.091100 |
| C11 | H31 | 1.090146 |
| C12 | C13 | 1.479192 |
| C13 | C15 | 1.387819 |
| C13 | C14 | 1.396373 |
| C14 | C17 | 1.392576 |
| C14 | C19 | 1.483040 |
| C15 | H33 | 1.083580 |
| C15 | C16 | 1.392047 |
| C16 | C18 | 1.392367 |
| C16 | C20 | 1.496492 |
| C17 | H34 | 1.081343 |
| C17 | C18 | 1.383293 |
| C18 | H35 | 1.083184 |
| C20 | H36 | 1.090017 |
| C20 | H38 | 1.089255 |
| C20 | H37 | 1.092227 |
| C21 | H39 | 1.090100 |
| C21 | H41 | 1.089844 |
| C21 | H40 | 1.086467 |
Solvation input
| CPCM Dielectric | -0.03411751Eh |
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 | -957.08234799 | Eh |
| Nuclear Repulsion | 1732.30454412 | Eh |
| Electronic Energy | -2689.38689211 | Eh |
| One Electron Energy | -4743.55548280 | Eh |
| Two Electron Energy | 2054.16859069 | Eh |
| Potential Energy | -1909.98371220 | Eh |
| Kinetic Energy | 952.90136421 | Eh |
| Virial Ratio | 2.00438764 | |
| Dispersion correction | -0.020403263 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.20372 | 10.85653 | 2.65281 |
| y | 7.35750 | -6.31360 | 1.04391 |
| z | -8.65553 | 8.24146 | -0.41407 |
| μ [Debye] | 7.32224 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08234799 | Eh |
| Final Single Point Energy | -957.10275125 | |
| CPCM Dielectric | -0.03411751 | Eh |
| Nuclear Repulsion | 1732.30454412 | Eh |
| Dispersion correction | -0.020403263 | Eh |
Report data
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