GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF49_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430155 |
| 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 | 1.215544 |
| O2 | C21 | 1.430261 |
| O2 | C19 | 1.320832 |
| O3 | C19 | 1.210449 |
| N4 | C12 | 1.272478 |
| N4 | C6 | 1.458073 |
| N5 | H32 | 1.011012 |
| N5 | C12 | 1.385977 |
| N5 | C8 | 1.357341 |
| C6 | C9 | 1.527722 |
| C6 | C8 | 1.523820 |
| C6 | C7 | 1.543262 |
| C7 | C10 | 1.525479 |
| C7 | C11 | 1.523295 |
| C7 | H22 | 1.095066 |
| C9 | H25 | 1.090712 |
| C9 | H24 | 1.088051 |
| C9 | H23 | 1.090233 |
| C10 | H26 | 1.091044 |
| C10 | H28 | 1.090464 |
| C10 | H27 | 1.091037 |
| C11 | H29 | 1.090502 |
| C11 | H30 | 1.091165 |
| C11 | H31 | 1.089704 |
| C12 | C13 | 1.476341 |
| C13 | C15 | 1.386077 |
| C13 | C14 | 1.401110 |
| C14 | C17 | 1.391735 |
| C14 | C19 | 1.482333 |
| C15 | C16 | 1.393525 |
| C15 | H33 | 1.083395 |
| C16 | C18 | 1.390053 |
| C16 | C20 | 1.495654 |
| C17 | H34 | 1.080767 |
| C17 | C18 | 1.384857 |
| C18 | H35 | 1.082606 |
| C20 | H37 | 1.089588 |
| C20 | H36 | 1.088589 |
| C20 | H38 | 1.091547 |
| C21 | H39 | 1.089469 |
| C21 | H41 | 1.085765 |
| C21 | H40 | 1.089660 |
Solvation input
| CPCM Dielectric | -0.04302193Eh |
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 | -957.07940343 | Eh |
| Nuclear Repulsion | 1729.11739285 | Eh |
| Electronic Energy | -2686.19679628 | Eh |
| One Electron Energy | -4737.15106364 | Eh |
| Two Electron Energy | 2050.95426735 | Eh |
| Potential Energy | -1909.97733623 | Eh |
| Kinetic Energy | 952.89793280 | Eh |
| Virial Ratio | 2.00438816 | |
| Dispersion correction | -0.020275772 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.99704 | 11.99447 | 2.99744 |
| y | 11.36645 | -10.48488 | 0.88157 |
| z | -1.66594 | 2.28087 | 0.61493 |
| μ [Debye] | 8.09392 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07940343 | Eh |
| Final Single Point Energy | -957.0996792 | |
| CPCM Dielectric | -0.04302193 | Eh |
| Nuclear Repulsion | 1729.11739285 | Eh |
| Dispersion correction | -0.020275772 | Eh |
Report data
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