GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF50_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430234 |
| 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 | 1.216207 |
| O2 | C21 | 1.429008 |
| O2 | C19 | 1.320803 |
| O3 | C19 | 1.209657 |
| N4 | C12 | 1.272477 |
| N4 | C6 | 1.461127 |
| N5 | H32 | 1.010938 |
| N5 | C8 | 1.358243 |
| N5 | C12 | 1.385205 |
| C6 | C9 | 1.526878 |
| C6 | C8 | 1.523953 |
| C6 | C7 | 1.546737 |
| C7 | H22 | 1.094639 |
| C7 | C10 | 1.524606 |
| C7 | C11 | 1.526082 |
| C9 | H25 | 1.090336 |
| C9 | H23 | 1.088748 |
| C9 | H24 | 1.090235 |
| C10 | H28 | 1.089338 |
| C10 | H27 | 1.090947 |
| C10 | H26 | 1.090172 |
| C11 | H31 | 1.092423 |
| C11 | H30 | 1.090620 |
| C11 | H29 | 1.090687 |
| C12 | C13 | 1.476991 |
| C13 | C15 | 1.387080 |
| C13 | C14 | 1.401096 |
| C14 | C16 | 1.390894 |
| C14 | C19 | 1.485111 |
| C15 | C18 | 1.387199 |
| C15 | H33 | 1.082515 |
| C16 | H34 | 1.081791 |
| C16 | C17 | 1.391440 |
| C17 | C20 | 1.497890 |
| C17 | C18 | 1.389407 |
| C18 | H35 | 1.082866 |
| C20 | H36 | 1.091326 |
| C20 | H38 | 1.090036 |
| C20 | H37 | 1.088649 |
| C21 | H41 | 1.085787 |
| C21 | H39 | 1.089676 |
| C21 | H40 | 1.089593 |
Solvation input
| CPCM Dielectric | -0.04243322Eh |
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 | -957.07798657 | Eh |
| Nuclear Repulsion | 1722.66481573 | Eh |
| Electronic Energy | -2679.74280230 | Eh |
| One Electron Energy | -4724.34636794 | Eh |
| Two Electron Energy | 2044.60356564 | Eh |
| Potential Energy | -1909.96683310 | Eh |
| Kinetic Energy | 952.88884653 | Eh |
| Virial Ratio | 2.00439625 | |
| Dispersion correction | -0.020316879 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.29729 | 10.56184 | 3.26454 |
| y | -6.44704 | 5.74290 | -0.70414 |
| z | 1.18103 | -1.59461 | -0.41358 |
| μ [Debye] | 8.55349 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07798657 | Eh |
| Final Single Point Energy | -957.09830345 | |
| CPCM Dielectric | -0.04243322 | Eh |
| Nuclear Repulsion | 1722.66481573 | Eh |
| Dispersion correction | -0.020316879 | Eh |
Report data
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