GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF41_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430205 |
| 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 | 1.202053 |
| O2 | C21 | 1.421594 |
| O2 | C19 | 1.328343 |
| O3 | C19 | 1.198394 |
| N4 | C12 | 1.268527 |
| N4 | C6 | 1.455886 |
| N5 | C12 | 1.388413 |
| N5 | H32 | 1.006383 |
| N5 | C8 | 1.377116 |
| C6 | C9 | 1.529875 |
| C6 | C8 | 1.531086 |
| C6 | C7 | 1.544997 |
| C7 | C11 | 1.525002 |
| C7 | H22 | 1.095223 |
| C7 | C10 | 1.526477 |
| C9 | H25 | 1.087887 |
| C9 | H24 | 1.089770 |
| C9 | H23 | 1.090455 |
| C10 | H26 | 1.090332 |
| C10 | H27 | 1.089155 |
| C10 | H28 | 1.090882 |
| C11 | H29 | 1.089911 |
| C11 | H31 | 1.089689 |
| C11 | H30 | 1.090713 |
| C12 | C13 | 1.470670 |
| C13 | C15 | 1.391961 |
| C13 | C14 | 1.394637 |
| C14 | C17 | 1.389334 |
| C14 | C19 | 1.492048 |
| C15 | C16 | 1.388678 |
| C15 | H33 | 1.083921 |
| C16 | C18 | 1.390329 |
| C16 | C20 | 1.499624 |
| C17 | H34 | 1.081739 |
| C17 | C18 | 1.383780 |
| C18 | H35 | 1.083269 |
| C20 | H37 | 1.090756 |
| C20 | H38 | 1.088927 |
| C20 | H36 | 1.090700 |
| C21 | H40 | 1.090472 |
| C21 | H41 | 1.090284 |
| C21 | H39 | 1.086397 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05553540 | Eh |
| Nuclear Repulsion | 1747.14207626 | Eh |
| Electronic Energy | -2704.19761166 | Eh |
| One Electron Energy | -4772.41826632 | Eh |
| Two Electron Energy | 2068.22065465 | Eh |
| Potential Energy | -1910.00426839 | Eh |
| Kinetic Energy | 952.94873299 | Eh |
| Virial Ratio | 2.00430957 | |
| Dispersion correction | -0.021048594 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.52668 | 7.35534 | 1.82866 |
| y | -4.08138 | 4.50905 | 0.42767 |
| z | 5.80584 | -5.40170 | 0.40414 |
| μ [Debye] | 4.88279 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.0555354 | Eh |
| Final Single Point Energy | -957.076584 | |
| Nuclear Repulsion | 1747.14207626 | Eh |
| Dispersion correction | -0.021048594 | Eh |
Report data
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