GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF54_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430231 |
| 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 | 1.215319 |
| O2 | C21 | 1.430431 |
| O2 | C19 | 1.320024 |
| O3 | C19 | 1.209897 |
| N4 | C12 | 1.272311 |
| N4 | C6 | 1.458543 |
| N5 | C12 | 1.385063 |
| N5 | H32 | 1.010878 |
| N5 | C8 | 1.358163 |
| C6 | C9 | 1.527690 |
| C6 | C8 | 1.523790 |
| C6 | C7 | 1.543228 |
| C7 | C11 | 1.523508 |
| C7 | C10 | 1.525587 |
| C7 | H22 | 1.095047 |
| C9 | H24 | 1.088240 |
| C9 | H23 | 1.090243 |
| C9 | H25 | 1.090648 |
| C10 | H26 | 1.091144 |
| C10 | H27 | 1.091123 |
| C10 | H28 | 1.090653 |
| C11 | H31 | 1.089700 |
| C11 | H29 | 1.090569 |
| C11 | H30 | 1.091017 |
| C12 | C13 | 1.476997 |
| C13 | C15 | 1.389220 |
| C13 | C14 | 1.395909 |
| C14 | C16 | 1.393153 |
| C14 | C19 | 1.484997 |
| C15 | C18 | 1.384017 |
| C15 | H33 | 1.082689 |
| C16 | H34 | 1.082028 |
| C16 | C17 | 1.389378 |
| C17 | C20 | 1.497696 |
| C17 | C18 | 1.392892 |
| C18 | H35 | 1.083138 |
| C20 | H37 | 1.090783 |
| C20 | H36 | 1.088694 |
| C20 | H38 | 1.090705 |
| C21 | H40 | 1.089563 |
| C21 | H39 | 1.089422 |
| C21 | H41 | 1.085709 |
Solvation input
| CPCM Dielectric | -0.04171703Eh |
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 | -957.07857282 | Eh |
| Nuclear Repulsion | 1726.58085461 | Eh |
| Electronic Energy | -2683.65942743 | Eh |
| One Electron Energy | -4732.21669495 | Eh |
| Two Electron Energy | 2048.55726751 | Eh |
| Potential Energy | -1909.97096983 | Eh |
| Kinetic Energy | 952.89239701 | Eh |
| Virial Ratio | 2.00439313 | |
| Dispersion correction | -0.020309444 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.29132 | 8.30387 | 3.01254 |
| y | -6.45940 | 5.42268 | -1.03672 |
| z | 8.37296 | -8.10117 | 0.27179 |
| μ [Debye] | 8.12742 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07857282 | Eh |
| Final Single Point Energy | -957.09888227 | |
| CPCM Dielectric | -0.04171703 | Eh |
| Nuclear Repulsion | 1726.58085461 | Eh |
| Dispersion correction | -0.020309444 | Eh |
Report data
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