GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430262 |
| 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 | 1.211673 |
| O2 | C21 | 1.428153 |
| O2 | C19 | 1.320900 |
| O3 | C19 | 1.205918 |
| N4 | C12 | 1.270854 |
| N4 | C6 | 1.455383 |
| N5 | H32 | 1.011224 |
| N5 | C12 | 1.388281 |
| N5 | C8 | 1.361715 |
| C6 | C9 | 1.528400 |
| C6 | C8 | 1.526254 |
| C6 | C7 | 1.544226 |
| C7 | C11 | 1.523906 |
| C7 | C10 | 1.525434 |
| C7 | H22 | 1.095319 |
| C9 | H23 | 1.090485 |
| C9 | H25 | 1.091565 |
| C9 | H24 | 1.088630 |
| C10 | H26 | 1.091738 |
| C10 | H27 | 1.091506 |
| C10 | H28 | 1.090968 |
| C11 | H31 | 1.090012 |
| C11 | H29 | 1.091307 |
| C11 | H30 | 1.091310 |
| C12 | C13 | 1.472801 |
| C13 | C15 | 1.390408 |
| C13 | C14 | 1.398864 |
| C14 | C16 | 1.389673 |
| C14 | C19 | 1.488044 |
| C15 | C18 | 1.384405 |
| C15 | H33 | 1.082053 |
| C16 | H34 | 1.083360 |
| C16 | C17 | 1.390943 |
| C17 | C20 | 1.497363 |
| C17 | C18 | 1.391858 |
| C18 | H35 | 1.083316 |
| C20 | H36 | 1.092249 |
| C20 | H38 | 1.089405 |
| C20 | H37 | 1.089714 |
| C21 | H41 | 1.090295 |
| C21 | H40 | 1.086051 |
| C21 | H39 | 1.089771 |
Solvation input
| CPCM Dielectric | -0.03419617Eh |
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 | -957.08249142 | Eh |
| Nuclear Repulsion | 1742.32516277 | Eh |
| Electronic Energy | -2699.40765419 | Eh |
| One Electron Energy | -4762.44102534 | Eh |
| Two Electron Energy | 2063.03337114 | Eh |
| Potential Energy | -1909.97833683 | Eh |
| Kinetic Energy | 952.89584541 | Eh |
| Virial Ratio | 2.00439360 | |
| Dispersion correction | -0.021241540 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.43774 | 11.57987 | 1.14213 |
| y | -10.51877 | 9.29604 | -1.22273 |
| z | 1.18080 | -1.01099 | 0.16981 |
| μ [Debye] | 4.27474 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08249142 | Eh |
| Final Single Point Energy | -957.10373296 | |
| CPCM Dielectric | -0.03419617 | Eh |
| Nuclear Repulsion | 1742.32516277 | Eh |
| Dispersion correction | -0.021241540 | Eh |
Report data
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