GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430263 |
| 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 | 1.211255 |
| O2 | C19 | 1.319276 |
| O2 | C21 | 1.428708 |
| O3 | C19 | 1.204433 |
| N4 | C12 | 1.272807 |
| N4 | C6 | 1.452525 |
| N5 | C12 | 1.386494 |
| N5 | C8 | 1.363467 |
| N5 | H32 | 1.009885 |
| C6 | C8 | 1.525206 |
| C6 | C9 | 1.527756 |
| C6 | C7 | 1.547908 |
| C7 | C10 | 1.525926 |
| C7 | H22 | 1.095205 |
| C7 | C11 | 1.523240 |
| C9 | H23 | 1.088634 |
| C9 | H24 | 1.090852 |
| C9 | H25 | 1.090404 |
| C10 | H28 | 1.091216 |
| C10 | H26 | 1.091181 |
| C10 | H27 | 1.091988 |
| C11 | H31 | 1.091180 |
| C11 | H29 | 1.091230 |
| C11 | H30 | 1.089943 |
| C12 | C13 | 1.464176 |
| C13 | C15 | 1.391091 |
| C13 | C14 | 1.399654 |
| C14 | C16 | 1.383666 |
| C14 | C19 | 1.497150 |
| C15 | C18 | 1.385930 |
| C15 | H33 | 1.082480 |
| C16 | H34 | 1.084396 |
| C16 | C17 | 1.394551 |
| C17 | C18 | 1.389121 |
| C17 | C20 | 1.496544 |
| C18 | H35 | 1.082783 |
| C20 | H36 | 1.091376 |
| C20 | H38 | 1.088808 |
| C20 | H37 | 1.091171 |
| C21 | H40 | 1.086816 |
| C21 | H39 | 1.090680 |
| C21 | H41 | 1.090329 |
Solvation input
| CPCM Dielectric | -0.03658343Eh |
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 | -957.08218876 | Eh |
| Nuclear Repulsion | 1754.86280901 | Eh |
| Electronic Energy | -2711.94499777 | Eh |
| One Electron Energy | -4788.56964189 | Eh |
| Two Electron Energy | 2076.62464413 | Eh |
| Potential Energy | -1909.97705639 | Eh |
| Kinetic Energy | 952.89486763 | Eh |
| Virial Ratio | 2.00439432 | |
| Dispersion correction | -0.021519061 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.57682 | 4.79524 | 2.21842 |
| y | 9.13102 | -9.98532 | -0.85430 |
| z | -2.73803 | 2.18262 | -0.55541 |
| μ [Debye] | 6.20516 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08218876 | Eh |
| Final Single Point Energy | -957.10370782 | |
| CPCM Dielectric | -0.03658343 | Eh |
| Nuclear Repulsion | 1754.86280901 | Eh |
| Dispersion correction | -0.021519061 | Eh |
Report data
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