GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF53_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430232 |
| 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 | 1.214544 |
| O2 | C21 | 1.431497 |
| O2 | C19 | 1.318893 |
| O3 | C19 | 1.206999 |
| N4 | C12 | 1.274479 |
| N4 | C6 | 1.454350 |
| N5 | C12 | 1.386059 |
| N5 | H32 | 1.010769 |
| N5 | C8 | 1.360186 |
| C6 | C8 | 1.523962 |
| C6 | C9 | 1.528521 |
| C6 | C7 | 1.545205 |
| C7 | H22 | 1.095102 |
| C7 | C11 | 1.523313 |
| C7 | C10 | 1.525609 |
| C9 | H24 | 1.088380 |
| C9 | H23 | 1.090125 |
| C9 | H25 | 1.090784 |
| C10 | H27 | 1.090980 |
| C10 | H28 | 1.090678 |
| C10 | H26 | 1.091331 |
| C11 | H31 | 1.089624 |
| C11 | H29 | 1.090597 |
| C11 | H30 | 1.090841 |
| C12 | C13 | 1.463184 |
| C13 | C15 | 1.390533 |
| C13 | C14 | 1.398407 |
| C14 | C16 | 1.384433 |
| C14 | C19 | 1.493987 |
| C15 | C18 | 1.385699 |
| C15 | H33 | 1.082465 |
| C16 | H34 | 1.083925 |
| C16 | C17 | 1.394608 |
| C17 | C18 | 1.389932 |
| C17 | C20 | 1.496489 |
| C18 | H35 | 1.082556 |
| C20 | H37 | 1.088640 |
| C20 | H36 | 1.091505 |
| C20 | H38 | 1.090069 |
| C21 | H39 | 1.085456 |
| C21 | H40 | 1.089568 |
| C21 | H41 | 1.089406 |
Solvation input
| CPCM Dielectric | -0.04494985Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.07746530 | Eh |
| Nuclear Repulsion | 1743.52037739 | Eh |
| Electronic Energy | -2700.59784268 | Eh |
| One Electron Energy | -4765.91703284 | Eh |
| Two Electron Energy | 2065.31919016 | Eh |
| Potential Energy | -1909.97368427 | Eh |
| Kinetic Energy | 952.89621897 | Eh |
| Virial Ratio | 2.00438793 | |
| Dispersion correction | -0.020728676 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.87516 | 6.09191 | 2.21675 |
| y | 8.79187 | -9.17108 | -0.37922 |
| z | 8.30596 | -6.90173 | 1.40423 |
| μ [Debye] | 6.73918 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.0774653 | Eh |
| Final Single Point Energy | -957.09819397 | |
| CPCM Dielectric | -0.04494985 | Eh |
| Nuclear Repulsion | 1743.52037739 | Eh |
| Dispersion correction | -0.020728676 | Eh |
Report data
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