GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF21_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430215 |
| 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 | 1.201644 |
| O2 | C21 | 1.419818 |
| O2 | C19 | 1.325455 |
| O3 | C19 | 1.197952 |
| N4 | C12 | 1.270397 |
| N4 | C6 | 1.451821 |
| N5 | C12 | 1.387676 |
| N5 | C8 | 1.376124 |
| N5 | H32 | 1.005179 |
| C6 | C8 | 1.530169 |
| C6 | C9 | 1.527189 |
| C6 | C7 | 1.548126 |
| C7 | H22 | 1.095326 |
| C7 | C10 | 1.527008 |
| C7 | C11 | 1.524454 |
| C9 | H25 | 1.090241 |
| C9 | H23 | 1.089700 |
| C9 | H24 | 1.087972 |
| C10 | H27 | 1.090944 |
| C10 | H28 | 1.090504 |
| C10 | H26 | 1.090849 |
| C11 | H31 | 1.089752 |
| C11 | H29 | 1.090274 |
| C11 | H30 | 1.090740 |
| C12 | C13 | 1.466242 |
| C13 | C15 | 1.391769 |
| C13 | C14 | 1.396047 |
| C14 | C17 | 1.385588 |
| C14 | C19 | 1.499418 |
| C15 | H33 | 1.083720 |
| C15 | C16 | 1.388356 |
| C16 | C18 | 1.389262 |
| C16 | C20 | 1.499885 |
| C17 | H34 | 1.082374 |
| C17 | C18 | 1.385205 |
| C18 | H35 | 1.083137 |
| C20 | H38 | 1.091638 |
| C20 | H36 | 1.089405 |
| C20 | H37 | 1.089345 |
| C21 | H39 | 1.090473 |
| C21 | H41 | 1.086740 |
| C21 | H40 | 1.090509 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05401340 | Eh |
| Nuclear Repulsion | 1760.37024608 | Eh |
| Electronic Energy | -2717.42425947 | Eh |
| One Electron Energy | -4798.70935611 | Eh |
| Two Electron Energy | 2081.28509664 | Eh |
| Potential Energy | -1910.01279294 | Eh |
| Kinetic Energy | 952.95877955 | Eh |
| Virial Ratio | 2.00429739 | |
| Dispersion correction | -0.021756566 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.76788 | 7.16681 | 1.39893 |
| y | -5.63906 | 6.26201 | 0.62295 |
| z | 0.43952 | -0.07307 | 0.36644 |
| μ [Debye] | 4.00231 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.0540134 | Eh |
| Final Single Point Energy | -957.07576996 | |
| Nuclear Repulsion | 1760.37024608 | Eh |
| Dispersion correction | -0.021756566 | Eh |
Report data
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