GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF55_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430199 |
| 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 | 1.202755 |
| O2 | C21 | 1.421982 |
| O2 | C19 | 1.330979 |
| O3 | C19 | 1.202155 |
| N4 | C6 | 1.454522 |
| N4 | C12 | 1.269954 |
| N5 | H32 | 1.005242 |
| N5 | C8 | 1.372981 |
| N5 | C12 | 1.385492 |
| C6 | C9 | 1.529929 |
| C6 | C8 | 1.530708 |
| C6 | C7 | 1.542719 |
| C7 | C10 | 1.525969 |
| C7 | H22 | 1.095317 |
| C7 | C11 | 1.525257 |
| C9 | H25 | 1.090843 |
| C9 | H24 | 1.088163 |
| C9 | H23 | 1.090034 |
| C10 | H26 | 1.090285 |
| C10 | H27 | 1.090358 |
| C10 | H28 | 1.090797 |
| C11 | H31 | 1.090581 |
| C11 | H30 | 1.090171 |
| C11 | H29 | 1.089749 |
| C12 | C13 | 1.478442 |
| C13 | C15 | 1.390759 |
| C13 | C14 | 1.399894 |
| C14 | C17 | 1.394060 |
| C14 | C19 | 1.484864 |
| C15 | C16 | 1.387870 |
| C15 | H33 | 1.082327 |
| C16 | C20 | 1.498625 |
| C16 | C18 | 1.391436 |
| C17 | H34 | 1.080488 |
| C17 | C18 | 1.380811 |
| C18 | H35 | 1.083309 |
| C20 | H37 | 1.088392 |
| C20 | H38 | 1.090552 |
| C20 | H36 | 1.091104 |
| C21 | H41 | 1.090032 |
| C21 | H40 | 1.090127 |
| C21 | H39 | 1.086427 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05728002 | Eh |
| Nuclear Repulsion | 1731.61715473 | Eh |
| Electronic Energy | -2688.67443474 | Eh |
| One Electron Energy | -4741.45066665 | Eh |
| Two Electron Energy | 2052.77623191 | Eh |
| Potential Energy | -1910.01276609 | Eh |
| Kinetic Energy | 952.95548608 | Eh |
| Virial Ratio | 2.00430429 | |
| Dispersion correction | -0.020203551 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.82180 | 10.01362 | 2.19182 |
| y | 7.04197 | -6.68008 | 0.36188 |
| z | 7.92468 | -7.86808 | 0.05660 |
| μ [Debye] | 5.64842 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05728002 | Eh |
| Final Single Point Energy | -957.07748357 | |
| Nuclear Repulsion | 1731.61715473 | Eh |
| Dispersion correction | -0.020203551 | Eh |
Report data
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