GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430261 |
| 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 | 1.211676 |
| O2 | C21 | 1.429424 |
| O2 | C19 | 1.320109 |
| O3 | C19 | 1.205646 |
| N4 | C6 | 1.458465 |
| N4 | C12 | 1.271359 |
| N5 | H32 | 1.010891 |
| N5 | C8 | 1.363659 |
| N5 | C12 | 1.387018 |
| C6 | C9 | 1.528242 |
| C6 | C7 | 1.547594 |
| C6 | C8 | 1.526645 |
| C7 | H22 | 1.095296 |
| C7 | C11 | 1.525323 |
| C7 | C10 | 1.524576 |
| C9 | H25 | 1.090726 |
| C9 | H23 | 1.088945 |
| C9 | H24 | 1.090367 |
| C10 | H26 | 1.090387 |
| C10 | H27 | 1.091333 |
| C10 | H28 | 1.089704 |
| C11 | H31 | 1.092983 |
| C11 | H30 | 1.089813 |
| C11 | H29 | 1.091147 |
| C12 | C13 | 1.471670 |
| C13 | C15 | 1.391416 |
| C13 | C14 | 1.398201 |
| C14 | C16 | 1.389619 |
| C14 | C19 | 1.489124 |
| C15 | C18 | 1.383410 |
| C15 | H33 | 1.081991 |
| C16 | H34 | 1.083523 |
| C16 | C17 | 1.390368 |
| C17 | C20 | 1.497091 |
| C17 | C18 | 1.392360 |
| C18 | H35 | 1.083251 |
| C20 | H36 | 1.089877 |
| C20 | H38 | 1.089316 |
| C20 | H37 | 1.092192 |
| C21 | H40 | 1.090047 |
| C21 | H41 | 1.085614 |
| C21 | H39 | 1.089226 |
Solvation input
| CPCM Dielectric | -0.03265792Eh |
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 | -957.08163778 | Eh |
| Nuclear Repulsion | 1747.48312974 | Eh |
| Electronic Energy | -2704.56476752 | Eh |
| One Electron Energy | -4772.82164949 | Eh |
| Two Electron Energy | 2068.25688198 | Eh |
| Potential Energy | -1909.97562058 | Eh |
| Kinetic Energy | 952.89398279 | Eh |
| Virial Ratio | 2.00439467 | |
| Dispersion correction | -0.021745062 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.10008 | 11.43416 | 1.33408 |
| y | -2.04815 | 1.14299 | -0.90516 |
| z | -8.59936 | 7.81346 | -0.78591 |
| μ [Debye] | 4.55879 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08163778 | Eh |
| Final Single Point Energy | -957.10338284 | |
| CPCM Dielectric | -0.03265792 | Eh |
| Nuclear Repulsion | 1747.48312974 | Eh |
| Dispersion correction | -0.021745062 | Eh |
Report data
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