GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430249 |
| 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 | 1.212217 |
| O2 | C21 | 1.428138 |
| O2 | C19 | 1.320886 |
| O3 | C19 | 1.205932 |
| N4 | C12 | 1.270341 |
| N4 | C6 | 1.458194 |
| N5 | H32 | 1.011283 |
| N5 | C12 | 1.387104 |
| N5 | C8 | 1.362574 |
| C6 | C9 | 1.527383 |
| C6 | C8 | 1.527096 |
| C6 | C7 | 1.547955 |
| C7 | C10 | 1.524468 |
| C7 | H22 | 1.095214 |
| C7 | C11 | 1.525330 |
| C9 | H23 | 1.089029 |
| C9 | H25 | 1.091173 |
| C9 | H24 | 1.090501 |
| C10 | H28 | 1.089813 |
| C10 | H27 | 1.091388 |
| C10 | H26 | 1.090323 |
| C11 | H31 | 1.092768 |
| C11 | H30 | 1.090604 |
| C11 | H29 | 1.091116 |
| C12 | C13 | 1.473064 |
| C13 | C15 | 1.390348 |
| C13 | C14 | 1.398662 |
| C14 | C16 | 1.389799 |
| C14 | C19 | 1.487791 |
| C15 | C18 | 1.384499 |
| C15 | H33 | 1.082095 |
| C16 | H34 | 1.083355 |
| C16 | C17 | 1.390774 |
| C17 | C20 | 1.497404 |
| C17 | C18 | 1.391841 |
| C18 | H35 | 1.083332 |
| C20 | H37 | 1.092222 |
| C20 | H36 | 1.089395 |
| C20 | H38 | 1.089757 |
| C21 | H41 | 1.090001 |
| C21 | H40 | 1.085853 |
| C21 | H39 | 1.089467 |
Solvation input
| CPCM Dielectric | -0.03392528Eh |
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 | -957.08147326 | Eh |
| Nuclear Repulsion | 1739.83146319 | Eh |
| Electronic Energy | -2696.91293645 | Eh |
| One Electron Energy | -4757.49224932 | Eh |
| Two Electron Energy | 2060.57931287 | Eh |
| Potential Energy | -1909.97592903 | Eh |
| Kinetic Energy | 952.89445578 | Eh |
| Virial Ratio | 2.00439400 | |
| Dispersion correction | -0.021282229 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.75845 | 12.91627 | 1.15782 |
| y | -7.89294 | 6.66809 | -1.22485 |
| z | -0.03808 | 0.24327 | 0.20519 |
| μ [Debye] | 4.31576 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08147326 | Eh |
| Final Single Point Energy | -957.10275548 | |
| CPCM Dielectric | -0.03392528 | Eh |
| Nuclear Repulsion | 1739.83146319 | Eh |
| Dispersion correction | -0.021282229 | Eh |
Report data
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