GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF29_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430211 |
| 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 | 1.204046 |
| O2 | C19 | 1.329632 |
| O2 | C21 | 1.421807 |
| O3 | C19 | 1.202725 |
| N4 | C12 | 1.266087 |
| N4 | C6 | 1.459552 |
| N5 | C12 | 1.384624 |
| N5 | H32 | 1.005946 |
| N5 | C8 | 1.372890 |
| C6 | C8 | 1.532617 |
| C6 | C9 | 1.529041 |
| C6 | C7 | 1.544961 |
| C7 | H22 | 1.095493 |
| C7 | C10 | 1.525054 |
| C7 | C11 | 1.525987 |
| C9 | H23 | 1.090299 |
| C9 | H24 | 1.089894 |
| C9 | H25 | 1.088648 |
| C10 | H28 | 1.089447 |
| C10 | H26 | 1.091208 |
| C10 | H27 | 1.089537 |
| C11 | H31 | 1.089974 |
| C11 | H30 | 1.090736 |
| C11 | H29 | 1.091899 |
| C12 | C13 | 1.481109 |
| C13 | C15 | 1.385802 |
| C13 | C14 | 1.399669 |
| C14 | C19 | 1.484197 |
| C14 | C17 | 1.391701 |
| C15 | C16 | 1.391456 |
| C15 | H33 | 1.083463 |
| C16 | C20 | 1.498633 |
| C16 | C18 | 1.389395 |
| C17 | H34 | 1.080395 |
| C17 | C18 | 1.383658 |
| C18 | H35 | 1.082879 |
| C20 | H38 | 1.088804 |
| C20 | H37 | 1.091376 |
| C20 | H36 | 1.090057 |
| C21 | H39 | 1.086480 |
| C21 | H40 | 1.090074 |
| C21 | H41 | 1.090249 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05653981 | Eh |
| Nuclear Repulsion | 1726.75365815 | Eh |
| Electronic Energy | -2683.81019796 | Eh |
| One Electron Energy | -4731.79084059 | Eh |
| Two Electron Energy | 2047.98064263 | Eh |
| Potential Energy | -1910.01120499 | Eh |
| Kinetic Energy | 952.95466519 | Eh |
| Virial Ratio | 2.00430438 | |
| Dispersion correction | -0.020333208 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.32303 | 12.47560 | 2.15256 |
| y | 9.31499 | -8.82354 | 0.49145 |
| z | -2.15214 | 2.16058 | 0.00844 |
| μ [Debye] | 5.61220 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05653981 | Eh |
| Final Single Point Energy | -957.07687301 | |
| Nuclear Repulsion | 1726.75365815 | Eh |
| Dispersion correction | -0.020333208 | Eh |
Report data
This HTML file
