GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430257 |
| 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 | 1.211852 |
| O2 | C21 | 1.427343 |
| O2 | C19 | 1.320723 |
| O3 | C19 | 1.204109 |
| N4 | C12 | 1.272627 |
| N4 | C6 | 1.455492 |
| N5 | C12 | 1.386188 |
| N5 | H32 | 1.009907 |
| N5 | C8 | 1.363550 |
| C6 | C8 | 1.525741 |
| C6 | C9 | 1.526126 |
| C6 | C7 | 1.551788 |
| C7 | H22 | 1.095491 |
| C7 | C10 | 1.524808 |
| C7 | C11 | 1.525894 |
| C9 | H25 | 1.090620 |
| C9 | H24 | 1.088842 |
| C9 | H23 | 1.090594 |
| C10 | H26 | 1.090547 |
| C10 | H27 | 1.091509 |
| C10 | H28 | 1.089601 |
| C11 | H30 | 1.089738 |
| C11 | H29 | 1.091183 |
| C11 | H31 | 1.093019 |
| C12 | C13 | 1.464616 |
| C13 | C15 | 1.391326 |
| C13 | C14 | 1.400128 |
| C14 | C16 | 1.384915 |
| C14 | C19 | 1.495687 |
| C15 | C18 | 1.385095 |
| C15 | H33 | 1.082241 |
| C16 | H34 | 1.084290 |
| C16 | C17 | 1.394062 |
| C17 | C20 | 1.496625 |
| C17 | C18 | 1.389475 |
| C18 | H35 | 1.082903 |
| C20 | H37 | 1.090326 |
| C20 | H36 | 1.089242 |
| C20 | H38 | 1.092220 |
| C21 | H39 | 1.086523 |
| C21 | H41 | 1.090491 |
| C21 | H40 | 1.090721 |
Solvation input
| CPCM Dielectric | -0.03692104Eh |
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 | -957.08167846 | Eh |
| Nuclear Repulsion | 1753.02682717 | Eh |
| Electronic Energy | -2710.10850563 | Eh |
| One Electron Energy | -4784.54038457 | Eh |
| Two Electron Energy | 2074.43187894 | Eh |
| Potential Energy | -1909.97273480 | Eh |
| Kinetic Energy | 952.89105635 | Eh |
| Virial Ratio | 2.00439780 | |
| Dispersion correction | -0.021740344 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.51389 | 8.26967 | 1.75578 |
| y | 8.72369 | -8.71873 | 0.00496 |
| z | 0.29078 | 1.06724 | 1.35802 |
| μ [Debye] | 5.64198 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08167846 | Eh |
| Final Single Point Energy | -957.1034188 | |
| CPCM Dielectric | -0.03692104 | Eh |
| Nuclear Repulsion | 1753.02682717 | Eh |
| Dispersion correction | -0.021740344 | Eh |
Report data
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