GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF7_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430226 |
| 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 | 1.215795 |
| O2 | C19 | 1.320252 |
| O2 | C21 | 1.429462 |
| O3 | C19 | 1.208125 |
| N4 | C12 | 1.272789 |
| N4 | C6 | 1.459826 |
| N5 | C12 | 1.386650 |
| N5 | C8 | 1.358975 |
| N5 | H32 | 1.011524 |
| C6 | C9 | 1.525734 |
| C6 | C8 | 1.523883 |
| C6 | C7 | 1.547853 |
| C7 | C10 | 1.524448 |
| C7 | H22 | 1.094625 |
| C7 | C11 | 1.525576 |
| C9 | H25 | 1.091068 |
| C9 | H23 | 1.088680 |
| C9 | H24 | 1.090085 |
| C10 | H27 | 1.090980 |
| C10 | H26 | 1.090217 |
| C10 | H28 | 1.089467 |
| C11 | H31 | 1.092551 |
| C11 | H30 | 1.090510 |
| C11 | H29 | 1.090639 |
| C12 | C13 | 1.472538 |
| C13 | C15 | 1.389034 |
| C13 | C14 | 1.398785 |
| C14 | C16 | 1.389095 |
| C14 | C19 | 1.486474 |
| C15 | C18 | 1.385449 |
| C15 | H33 | 1.081985 |
| C16 | H34 | 1.083211 |
| C16 | C17 | 1.391287 |
| C17 | C20 | 1.497162 |
| C17 | C18 | 1.391629 |
| C18 | H35 | 1.082991 |
| C20 | H37 | 1.091815 |
| C20 | H36 | 1.089053 |
| C20 | H38 | 1.089233 |
| C21 | H40 | 1.085860 |
| C21 | H41 | 1.089852 |
| C21 | H39 | 1.089469 |
Solvation input
| CPCM Dielectric | -0.04189907Eh |
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 | -957.07793093 | Eh |
| Nuclear Repulsion | 1744.35633343 | Eh |
| Electronic Energy | -2701.43426436 | Eh |
| One Electron Energy | -4766.54687908 | Eh |
| Two Electron Energy | 2065.11261472 | Eh |
| Potential Energy | -1909.97402694 | Eh |
| Kinetic Energy | 952.89609601 | Eh |
| Virial Ratio | 2.00438855 | |
| Dispersion correction | -0.021574335 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.88670 | 13.06397 | 1.17728 |
| y | -7.61078 | 6.23331 | -1.37746 |
| z | 0.10586 | 0.02086 | 0.12672 |
| μ [Debye] | 4.61702 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07793093 | Eh |
| Final Single Point Energy | -957.09950526 | |
| CPCM Dielectric | -0.04189907 | Eh |
| Nuclear Repulsion | 1744.35633343 | Eh |
| Dispersion correction | -0.021574335 | Eh |
Report data
This HTML file
