GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430206 |
| 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 | 1.203344 |
| O2 | C19 | 1.327990 |
| O2 | C21 | 1.422281 |
| O3 | C19 | 1.201375 |
| N4 | C6 | 1.457111 |
| N4 | C12 | 1.269297 |
| N5 | H32 | 1.006934 |
| N5 | C8 | 1.374550 |
| N5 | C12 | 1.387274 |
| C6 | C7 | 1.545769 |
| C6 | C9 | 1.529220 |
| C6 | C8 | 1.532049 |
| C7 | H22 | 1.095246 |
| C7 | C11 | 1.525770 |
| C7 | C10 | 1.525292 |
| C9 | H24 | 1.090360 |
| C9 | H25 | 1.088297 |
| C9 | H23 | 1.089990 |
| C10 | H27 | 1.089507 |
| C10 | H28 | 1.090901 |
| C10 | H26 | 1.089381 |
| C11 | H31 | 1.092623 |
| C11 | H30 | 1.089489 |
| C11 | H29 | 1.090659 |
| C12 | C13 | 1.474221 |
| C13 | C15 | 1.390901 |
| C13 | C14 | 1.397567 |
| C14 | C19 | 1.487749 |
| C14 | C17 | 1.391332 |
| C15 | H33 | 1.082579 |
| C15 | C16 | 1.387990 |
| C16 | C20 | 1.499161 |
| C16 | C18 | 1.392116 |
| C17 | H34 | 1.081658 |
| C17 | C18 | 1.381433 |
| C18 | H35 | 1.083195 |
| C20 | H36 | 1.088687 |
| C20 | H37 | 1.089946 |
| C20 | H38 | 1.091459 |
| C21 | H41 | 1.085752 |
| C21 | H39 | 1.089662 |
| C21 | H40 | 1.090279 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05613474 | Eh |
| Nuclear Repulsion | 1750.04425354 | Eh |
| Electronic Energy | -2707.10038829 | Eh |
| One Electron Energy | -4777.68635185 | Eh |
| Two Electron Energy | 2070.58596356 | Eh |
| Potential Energy | -1910.01469384 | Eh |
| Kinetic Energy | 952.95855910 | Eh |
| Virial Ratio | 2.00429985 | |
| Dispersion correction | -0.021631679 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.30201 | 14.11459 | 0.81258 |
| y | 5.37662 | -4.53142 | 0.84520 |
| z | 8.21829 | -7.72934 | 0.48896 |
| μ [Debye] | 3.22891 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05613474 | Eh |
| Final Single Point Energy | -957.07776642 | |
| Nuclear Repulsion | 1750.04425354 | Eh |
| Dispersion correction | -0.021631679 | Eh |
Report data
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