GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430164 |
| 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 | 1.211049 |
| O2 | C21 | 1.428594 |
| O2 | C19 | 1.320690 |
| O3 | C19 | 1.204553 |
| N4 | C12 | 1.272715 |
| N4 | C6 | 1.456544 |
| N5 | C12 | 1.386723 |
| N5 | H32 | 1.010448 |
| N5 | C8 | 1.363439 |
| C6 | C9 | 1.530029 |
| C6 | C8 | 1.525623 |
| C6 | C7 | 1.544484 |
| C7 | C11 | 1.524171 |
| C7 | H22 | 1.095216 |
| C7 | C10 | 1.525406 |
| C9 | H24 | 1.088479 |
| C9 | H23 | 1.090500 |
| C9 | H25 | 1.090881 |
| C10 | H26 | 1.091518 |
| C10 | H27 | 1.089823 |
| C10 | H28 | 1.090985 |
| C11 | H29 | 1.090679 |
| C11 | H31 | 1.089970 |
| C11 | H30 | 1.090871 |
| C12 | C13 | 1.467790 |
| C13 | C15 | 1.393237 |
| C13 | C14 | 1.396251 |
| C14 | C17 | 1.388712 |
| C14 | C19 | 1.492373 |
| C15 | C16 | 1.389891 |
| C15 | H33 | 1.083479 |
| C16 | C18 | 1.391590 |
| C16 | C20 | 1.497612 |
| C17 | H34 | 1.082839 |
| C17 | C18 | 1.384259 |
| C18 | H35 | 1.083343 |
| C20 | H37 | 1.091713 |
| C20 | H38 | 1.089155 |
| C20 | H36 | 1.090476 |
| C21 | H40 | 1.086303 |
| C21 | H39 | 1.090663 |
| C21 | H41 | 1.089638 |
Solvation input
| CPCM Dielectric | -0.03747739Eh |
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 | -957.08211785 | Eh |
| Nuclear Repulsion | 1758.18572698 | Eh |
| Electronic Energy | -2715.26784483 | Eh |
| One Electron Energy | -4794.73295820 | Eh |
| Two Electron Energy | 2079.46511337 | Eh |
| Potential Energy | -1909.97586861 | Eh |
| Kinetic Energy | 952.89375076 | Eh |
| Virial Ratio | 2.00439542 | |
| Dispersion correction | -0.021903129 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.99851 | 8.63765 | 1.63914 |
| y | -5.66380 | 6.06563 | 0.40183 |
| z | 0.93009 | -2.29110 | -1.36102 |
| μ [Debye] | 5.51085 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08211785 | Eh |
| Final Single Point Energy | -957.10402098 | |
| CPCM Dielectric | -0.03747739 | Eh |
| Nuclear Repulsion | 1758.18572698 | Eh |
| Dispersion correction | -0.021903129 | Eh |
Report data
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