GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430250 |
| 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 | 1.211939 |
| O2 | C21 | 1.428287 |
| O2 | C19 | 1.320875 |
| O3 | C19 | 1.206962 |
| N4 | C12 | 1.271810 |
| N4 | C6 | 1.454756 |
| N5 | H32 | 1.010331 |
| N5 | C12 | 1.386293 |
| N5 | C8 | 1.361294 |
| C6 | C9 | 1.529462 |
| C6 | C7 | 1.543957 |
| C6 | C8 | 1.526416 |
| C7 | H22 | 1.095411 |
| C7 | C10 | 1.525566 |
| C7 | C11 | 1.524437 |
| C9 | H23 | 1.091378 |
| C9 | H24 | 1.090553 |
| C9 | H25 | 1.088681 |
| C10 | H28 | 1.091567 |
| C10 | H27 | 1.091187 |
| C10 | H26 | 1.091011 |
| C11 | H31 | 1.091158 |
| C11 | H29 | 1.091271 |
| C11 | H30 | 1.090094 |
| C12 | C13 | 1.473750 |
| C13 | C15 | 1.391354 |
| C13 | C14 | 1.399115 |
| C14 | C16 | 1.392384 |
| C14 | C19 | 1.487033 |
| C15 | H33 | 1.081845 |
| C15 | C18 | 1.383189 |
| C16 | H34 | 1.082363 |
| C16 | C17 | 1.389661 |
| C17 | C20 | 1.497256 |
| C17 | C18 | 1.391947 |
| C18 | H35 | 1.083441 |
| C20 | H37 | 1.089005 |
| C20 | H36 | 1.091864 |
| C20 | H38 | 1.090491 |
| C21 | H40 | 1.090048 |
| C21 | H39 | 1.086502 |
| C21 | H41 | 1.090101 |
Solvation input
| CPCM Dielectric | -0.03530664Eh |
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 | -957.08303515 | Eh |
| Nuclear Repulsion | 1730.24292274 | Eh |
| Electronic Energy | -2687.32595789 | Eh |
| One Electron Energy | -4739.26688436 | Eh |
| Two Electron Energy | 2051.94092647 | Eh |
| Potential Energy | -1909.97570521 | Eh |
| Kinetic Energy | 952.89267006 | Eh |
| Virial Ratio | 2.00439752 | |
| Dispersion correction | -0.020342868 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.02055 | 8.06949 | 3.04895 |
| y | -3.93590 | 3.50711 | -0.42879 |
| z | -7.79539 | 8.06147 | 0.26608 |
| μ [Debye] | 7.85524 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08303515 | Eh |
| Final Single Point Energy | -957.10337802 | |
| CPCM Dielectric | -0.03530664 | Eh |
| Nuclear Repulsion | 1730.24292274 | Eh |
| Dispersion correction | -0.020342868 | Eh |
Report data
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