GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF73_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430166 |
| 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 | 1.210931 |
| O2 | C21 | 1.429264 |
| O2 | C19 | 1.320220 |
| O3 | C19 | 1.205395 |
| N4 | C12 | 1.271276 |
| N4 | C6 | 1.454572 |
| N5 | C12 | 1.384173 |
| N5 | H32 | 1.010894 |
| N5 | C8 | 1.364599 |
| C6 | C9 | 1.528996 |
| C6 | C8 | 1.527100 |
| C6 | C7 | 1.544740 |
| C7 | H22 | 1.095308 |
| C7 | C10 | 1.526026 |
| C7 | C11 | 1.523456 |
| C9 | H24 | 1.088830 |
| C9 | H23 | 1.090469 |
| C9 | H25 | 1.090859 |
| C10 | H27 | 1.091523 |
| C10 | H28 | 1.091485 |
| C10 | H26 | 1.091092 |
| C11 | H31 | 1.090883 |
| C11 | H29 | 1.091307 |
| C11 | H30 | 1.090079 |
| C12 | C13 | 1.468445 |
| C13 | C15 | 1.390021 |
| C13 | C14 | 1.395286 |
| C14 | C17 | 1.389001 |
| C14 | C19 | 1.490539 |
| C15 | C16 | 1.391135 |
| C15 | H33 | 1.084112 |
| C16 | C18 | 1.392651 |
| C16 | C20 | 1.497735 |
| C17 | H34 | 1.082577 |
| C17 | C18 | 1.385120 |
| C18 | H35 | 1.083365 |
| C20 | H38 | 1.091860 |
| C20 | H36 | 1.089182 |
| C20 | H37 | 1.090368 |
| C21 | H41 | 1.090313 |
| C21 | H40 | 1.086406 |
| C21 | H39 | 1.090090 |
Solvation input
| CPCM Dielectric | -0.03574314Eh |
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 | -957.08270579 | Eh |
| Nuclear Repulsion | 1742.33597541 | Eh |
| Electronic Energy | -2699.41868120 | Eh |
| One Electron Energy | -4763.51468757 | Eh |
| Two Electron Energy | 2064.09600637 | Eh |
| Potential Energy | -1909.98041509 | Eh |
| Kinetic Energy | 952.89770931 | Eh |
| Virial Ratio | 2.00439186 | |
| Dispersion correction | -0.020664366 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.21932 | 9.36403 | 2.14472 |
| y | -0.51634 | 1.39263 | 0.87629 |
| z | -11.11634 | 10.02684 | -1.08951 |
| μ [Debye] | 6.50756 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08270579 | Eh |
| Final Single Point Energy | -957.10337015 | |
| CPCM Dielectric | -0.03574314 | Eh |
| Nuclear Repulsion | 1742.33597541 | Eh |
| Dispersion correction | -0.020664366 | Eh |
Report data
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