GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF27_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430290 |
| 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 | 1.203499 |
| O2 | C21 | 1.421717 |
| O2 | C19 | 1.327520 |
| O3 | C19 | 1.201041 |
| N4 | C12 | 1.268279 |
| N4 | C6 | 1.457967 |
| N5 | C12 | 1.386971 |
| N5 | C8 | 1.373222 |
| N5 | H32 | 1.006923 |
| C6 | C9 | 1.525807 |
| C6 | C8 | 1.534836 |
| C6 | C7 | 1.553649 |
| C7 | C11 | 1.525335 |
| C7 | H22 | 1.097150 |
| C7 | C10 | 1.526188 |
| C9 | H25 | 1.088787 |
| C9 | H23 | 1.090319 |
| C9 | H24 | 1.088671 |
| C10 | H28 | 1.087580 |
| C10 | H27 | 1.090842 |
| C10 | H26 | 1.091387 |
| C11 | H30 | 1.091224 |
| C11 | H29 | 1.087499 |
| C11 | H31 | 1.090868 |
| C12 | C13 | 1.473235 |
| C13 | C15 | 1.390255 |
| C13 | C14 | 1.397936 |
| C14 | C16 | 1.390284 |
| C14 | C19 | 1.489821 |
| C15 | C18 | 1.382918 |
| C15 | H33 | 1.081552 |
| C16 | H34 | 1.082841 |
| C16 | C17 | 1.388121 |
| C17 | C20 | 1.499369 |
| C17 | C18 | 1.391511 |
| C18 | H35 | 1.083308 |
| C20 | H36 | 1.089622 |
| C20 | H38 | 1.088931 |
| C20 | H37 | 1.091609 |
| C21 | H39 | 1.090325 |
| C21 | H41 | 1.089687 |
| C21 | H40 | 1.086220 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05474594 | Eh |
| Nuclear Repulsion | 1736.86163900 | Eh |
| Electronic Energy | -2693.91638494 | Eh |
| One Electron Energy | -4751.37617243 | Eh |
| Two Electron Energy | 2057.45978749 | Eh |
| Potential Energy | -1910.01464400 | Eh |
| Kinetic Energy | 952.95989806 | Eh |
| Virial Ratio | 2.00429698 | |
| Dispersion correction | -0.020692428 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.77384 | 12.72707 | 0.95323 |
| y | -3.75490 | 3.07479 | -0.68010 |
| z | -9.26399 | 8.78794 | -0.47605 |
| μ [Debye] | 3.21295 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05474594 | Eh |
| Final Single Point Energy | -957.07543836 | |
| Nuclear Repulsion | 1736.861639 | Eh |
| Dispersion correction | -0.020692428 | Eh |
Report data
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