GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF29_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430159 |
| 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 | 1.216354 |
| O2 | C21 | 1.429680 |
| O2 | C19 | 1.320942 |
| O3 | C19 | 1.210518 |
| N4 | C12 | 1.272014 |
| N4 | C6 | 1.461683 |
| N5 | C12 | 1.384216 |
| N5 | H32 | 1.010876 |
| N5 | C8 | 1.358343 |
| C6 | C8 | 1.524140 |
| C6 | C9 | 1.526140 |
| C6 | C7 | 1.547089 |
| C7 | C10 | 1.524633 |
| C7 | H22 | 1.094562 |
| C7 | C11 | 1.525975 |
| C9 | H23 | 1.090125 |
| C9 | H24 | 1.090348 |
| C9 | H25 | 1.088660 |
| C10 | H28 | 1.090313 |
| C10 | H26 | 1.091017 |
| C10 | H27 | 1.089416 |
| C11 | H31 | 1.090692 |
| C11 | H30 | 1.090633 |
| C11 | H29 | 1.092337 |
| C12 | C13 | 1.478809 |
| C13 | C15 | 1.385626 |
| C13 | C14 | 1.400662 |
| C14 | C17 | 1.392191 |
| C14 | C19 | 1.481267 |
| C15 | C16 | 1.393741 |
| C15 | H33 | 1.084044 |
| C16 | C20 | 1.495717 |
| C16 | C18 | 1.390259 |
| C17 | H34 | 1.080611 |
| C17 | C18 | 1.384347 |
| C18 | H35 | 1.082619 |
| C20 | H38 | 1.088597 |
| C20 | H37 | 1.091492 |
| C20 | H36 | 1.090037 |
| C21 | H41 | 1.089659 |
| C21 | H39 | 1.085709 |
| C21 | H40 | 1.089521 |
Solvation input
| CPCM Dielectric | -0.04151700Eh |
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 | -957.07824273 | Eh |
| Nuclear Repulsion | 1727.18956696 | Eh |
| Electronic Energy | -2684.26780969 | Eh |
| One Electron Energy | -4733.45731064 | Eh |
| Two Electron Energy | 2049.18950095 | Eh |
| Potential Energy | -1909.97203758 | Eh |
| Kinetic Energy | 952.89379484 | Eh |
| Virial Ratio | 2.00439131 | |
| Dispersion correction | -0.020397459 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.32739 | 13.34266 | 3.01527 |
| y | 8.91184 | -7.86672 | 1.04512 |
| z | -2.25996 | 2.41151 | 0.15156 |
| μ [Debye] | 8.12067 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07824273 | Eh |
| Final Single Point Energy | -957.09864019 | |
| CPCM Dielectric | -0.041517 | Eh |
| Nuclear Repulsion | 1727.18956696 | Eh |
| Dispersion correction | -0.020397459 | Eh |
Report data
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