GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF24_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430214 |
| 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 | 1.203750 |
| O2 | C19 | 1.328633 |
| O2 | C21 | 1.421528 |
| O3 | C19 | 1.202696 |
| N4 | C12 | 1.265654 |
| N4 | C6 | 1.459756 |
| N5 | C12 | 1.384179 |
| N5 | H32 | 1.006341 |
| N5 | C8 | 1.374065 |
| C6 | C8 | 1.532592 |
| C6 | C9 | 1.528536 |
| C6 | C7 | 1.545008 |
| C7 | C10 | 1.525171 |
| C7 | H22 | 1.095432 |
| C7 | C11 | 1.526371 |
| C9 | H23 | 1.090238 |
| C9 | H24 | 1.089791 |
| C9 | H25 | 1.088639 |
| C10 | H26 | 1.089225 |
| C10 | H27 | 1.091095 |
| C10 | H28 | 1.089401 |
| C11 | H31 | 1.090094 |
| C11 | H30 | 1.090701 |
| C11 | H29 | 1.092016 |
| C12 | C13 | 1.480853 |
| C13 | C15 | 1.385187 |
| C13 | C14 | 1.397686 |
| C14 | C19 | 1.484405 |
| C14 | C17 | 1.390622 |
| C15 | H33 | 1.084033 |
| C15 | C16 | 1.392010 |
| C16 | C18 | 1.389239 |
| C16 | C20 | 1.498852 |
| C17 | H34 | 1.080673 |
| C17 | C18 | 1.384456 |
| C18 | H35 | 1.082822 |
| C20 | H36 | 1.088667 |
| C20 | H38 | 1.091077 |
| C20 | H37 | 1.090565 |
| C21 | H39 | 1.090094 |
| C21 | H41 | 1.086529 |
| C21 | H40 | 1.090291 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05658614 | Eh |
| Nuclear Repulsion | 1728.49479637 | Eh |
| Electronic Energy | -2685.55138251 | Eh |
| One Electron Energy | -4735.26850815 | Eh |
| Two Electron Energy | 2049.71712564 | Eh |
| Potential Energy | -1910.01328311 | Eh |
| Kinetic Energy | 952.95669697 | Eh |
| Virial Ratio | 2.00430228 | |
| Dispersion correction | -0.020453179 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.22134 | 12.31024 | 2.08890 |
| y | 8.27812 | -7.76304 | 0.51508 |
| z | -4.22423 | 4.04497 | -0.17926 |
| μ [Debye] | 5.48755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05658614 | Eh |
| Final Single Point Energy | -957.07703932 | |
| Nuclear Repulsion | 1728.49479637 | Eh |
| Dispersion correction | -0.020453179 | Eh |
Report data
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