GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF41_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430156 |
| 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 | 1.214669 |
| O2 | C21 | 1.431791 |
| O2 | C19 | 1.319155 |
| O3 | C19 | 1.207643 |
| N4 | C12 | 1.274351 |
| N4 | C6 | 1.457032 |
| N5 | C12 | 1.386000 |
| N5 | H32 | 1.011276 |
| N5 | C8 | 1.360369 |
| C6 | C9 | 1.530543 |
| C6 | C8 | 1.523842 |
| C6 | C7 | 1.543094 |
| C7 | C11 | 1.523637 |
| C7 | H22 | 1.095027 |
| C7 | C10 | 1.525006 |
| C9 | H25 | 1.088106 |
| C9 | H24 | 1.090075 |
| C9 | H23 | 1.090708 |
| C10 | H26 | 1.091048 |
| C10 | H27 | 1.089596 |
| C10 | H28 | 1.090720 |
| C11 | H29 | 1.090896 |
| C11 | H31 | 1.089857 |
| C11 | H30 | 1.090873 |
| C12 | C13 | 1.467935 |
| C13 | C15 | 1.391921 |
| C13 | C14 | 1.395416 |
| C14 | C17 | 1.389056 |
| C14 | C19 | 1.489124 |
| C15 | C16 | 1.390310 |
| C15 | H33 | 1.083410 |
| C16 | C18 | 1.392101 |
| C16 | C20 | 1.497306 |
| C17 | H34 | 1.082363 |
| C17 | C18 | 1.385032 |
| C18 | H35 | 1.083009 |
| C20 | H37 | 1.090769 |
| C20 | H38 | 1.088734 |
| C20 | H36 | 1.090616 |
| C21 | H40 | 1.089413 |
| C21 | H39 | 1.085714 |
| C21 | H41 | 1.090168 |
Solvation input
| CPCM Dielectric | -0.04434845Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.07771838 | Eh |
| Nuclear Repulsion | 1748.19788963 | Eh |
| Electronic Energy | -2705.27560801 | Eh |
| One Electron Energy | -4775.35003225 | Eh |
| Two Electron Energy | 2070.07442424 | Eh |
| Potential Energy | -1909.96733769 | Eh |
| Kinetic Energy | 952.88961931 | Eh |
| Virial Ratio | 2.00439516 | |
| Dispersion correction | -0.021147213 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.90718 | 8.31020 | 2.40302 |
| y | -4.13611 | 5.07926 | 0.94315 |
| z | 6.00723 | -5.37103 | 0.63619 |
| μ [Debye] | 6.75791 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07771838 | Eh |
| Final Single Point Energy | -957.0988656 | |
| CPCM Dielectric | -0.04434845 | Eh |
| Nuclear Repulsion | 1748.19788963 | Eh |
| Dispersion correction | -0.021147213 | Eh |
Report data
This HTML file
