GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF57_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430275 |
| 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 | 1.202942 |
| O2 | C21 | 1.422099 |
| O2 | C19 | 1.330822 |
| O3 | C19 | 1.201338 |
| N4 | C12 | 1.269958 |
| N4 | C6 | 1.455098 |
| N5 | H32 | 1.005358 |
| N5 | C12 | 1.385775 |
| N5 | C8 | 1.372689 |
| C6 | C9 | 1.529770 |
| C6 | C8 | 1.530801 |
| C6 | C7 | 1.542873 |
| C7 | C10 | 1.525842 |
| C7 | H22 | 1.095348 |
| C7 | C11 | 1.525189 |
| C9 | H24 | 1.088092 |
| C9 | H25 | 1.090776 |
| C9 | H23 | 1.089971 |
| C10 | H26 | 1.090142 |
| C10 | H27 | 1.090120 |
| C10 | H28 | 1.090742 |
| C11 | H29 | 1.090196 |
| C11 | H30 | 1.090794 |
| C11 | H31 | 1.089817 |
| C12 | C13 | 1.477531 |
| C13 | C15 | 1.391259 |
| C13 | C14 | 1.399339 |
| C14 | C16 | 1.393490 |
| C14 | C19 | 1.487496 |
| C15 | H33 | 1.081218 |
| C15 | C18 | 1.381934 |
| C16 | H34 | 1.081536 |
| C16 | C17 | 1.387142 |
| C17 | C20 | 1.499490 |
| C17 | C18 | 1.390953 |
| C18 | H35 | 1.083441 |
| C20 | H37 | 1.088793 |
| C20 | H36 | 1.091254 |
| C20 | H38 | 1.090245 |
| C21 | H41 | 1.090104 |
| C21 | H40 | 1.086395 |
| C21 | H39 | 1.090005 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05676824 | Eh |
| Nuclear Repulsion | 1728.15221359 | Eh |
| Electronic Energy | -2685.20898182 | Eh |
| One Electron Energy | -4734.51189293 | Eh |
| Two Electron Energy | 2049.30291111 | Eh |
| Potential Energy | -1910.01116780 | Eh |
| Kinetic Energy | 952.95439956 | Eh |
| Virial Ratio | 2.00430490 | |
| Dispersion correction | -0.020177436 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.90431 | 7.23187 | 2.32756 |
| y | -3.94261 | 3.70710 | -0.23551 |
| z | -8.12696 | 8.07033 | -0.05664 |
| μ [Debye] | 5.94814 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05676824 | Eh |
| Final Single Point Energy | -957.07694567 | |
| Nuclear Repulsion | 1728.15221359 | Eh |
| Dispersion correction | -0.020177436 | Eh |
Report data
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