GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430182 |
| 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 | 1.212865 |
| O2 | C21 | 1.428298 |
| O2 | C19 | 1.321470 |
| O3 | C19 | 1.207938 |
| N4 | C12 | 1.270118 |
| N4 | C6 | 1.458493 |
| N5 | H32 | 1.010534 |
| N5 | C12 | 1.385427 |
| N5 | C8 | 1.360882 |
| C6 | C9 | 1.527520 |
| C6 | C8 | 1.526978 |
| C6 | C7 | 1.546935 |
| C7 | H22 | 1.095374 |
| C7 | C10 | 1.524275 |
| C7 | C11 | 1.525711 |
| C9 | H24 | 1.091097 |
| C9 | H23 | 1.090682 |
| C9 | H25 | 1.089143 |
| C10 | H28 | 1.090108 |
| C10 | H27 | 1.091906 |
| C10 | H26 | 1.090983 |
| C11 | H31 | 1.090847 |
| C11 | H30 | 1.091384 |
| C11 | H29 | 1.093270 |
| C12 | C13 | 1.476045 |
| C13 | C15 | 1.387804 |
| C13 | C14 | 1.400691 |
| C14 | C17 | 1.391580 |
| C14 | C19 | 1.483619 |
| C15 | C16 | 1.393028 |
| C15 | H33 | 1.083449 |
| C16 | C20 | 1.496621 |
| C16 | C18 | 1.390686 |
| C17 | H34 | 1.081527 |
| C17 | C18 | 1.384387 |
| C18 | H35 | 1.083163 |
| C20 | H38 | 1.089417 |
| C20 | H37 | 1.089705 |
| C20 | H36 | 1.092520 |
| C21 | H40 | 1.090176 |
| C21 | H39 | 1.090029 |
| C21 | H41 | 1.086620 |
Solvation input
| CPCM Dielectric | -0.03499637Eh |
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 | -957.08222954 | Eh |
| Nuclear Repulsion | 1726.58400293 | Eh |
| Electronic Energy | -2683.66623246 | Eh |
| One Electron Energy | -4731.88698620 | Eh |
| Two Electron Energy | 2048.22075374 | Eh |
| Potential Energy | -1909.96888189 | Eh |
| Kinetic Energy | 952.88665236 | Eh |
| Virial Ratio | 2.00440302 | |
| Dispersion correction | -0.020306534 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.54142 | 13.32858 | 2.78715 |
| y | 9.52048 | -8.81505 | 0.70543 |
| z | 1.62387 | -0.92822 | 0.69565 |
| μ [Debye] | 7.51864 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08222954 | Eh |
| Final Single Point Energy | -957.10253607 | |
| CPCM Dielectric | -0.03499637 | Eh |
| Nuclear Repulsion | 1726.58400293 | Eh |
| Dispersion correction | -0.020306534 | Eh |
Report data
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