GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF31_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430208 |
| 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 | 1.204156 |
| O2 | C19 | 1.330103 |
| O2 | C21 | 1.421691 |
| O3 | C19 | 1.202303 |
| N4 | C12 | 1.267520 |
| N4 | C6 | 1.458881 |
| N5 | C12 | 1.385644 |
| N5 | C8 | 1.372413 |
| N5 | H32 | 1.005827 |
| C6 | C8 | 1.531503 |
| C6 | C9 | 1.528033 |
| C6 | C7 | 1.545099 |
| C7 | H22 | 1.095312 |
| C7 | C10 | 1.525430 |
| C7 | C11 | 1.526250 |
| C9 | H24 | 1.089804 |
| C9 | H23 | 1.090090 |
| C9 | H25 | 1.088503 |
| C10 | H27 | 1.089264 |
| C10 | H26 | 1.090755 |
| C10 | H28 | 1.089117 |
| C11 | H31 | 1.089924 |
| C11 | H30 | 1.090621 |
| C11 | H29 | 1.091837 |
| C12 | C13 | 1.479318 |
| C13 | C15 | 1.388213 |
| C13 | C14 | 1.399981 |
| C14 | C19 | 1.484811 |
| C14 | C17 | 1.392990 |
| C15 | C16 | 1.390005 |
| C15 | H33 | 1.082808 |
| C16 | C20 | 1.498339 |
| C16 | C18 | 1.390324 |
| C17 | H34 | 1.080307 |
| C17 | C18 | 1.382005 |
| C18 | H35 | 1.083046 |
| C20 | H36 | 1.089343 |
| C20 | H38 | 1.088943 |
| C20 | H37 | 1.091766 |
| C21 | H40 | 1.085885 |
| C21 | H41 | 1.089643 |
| C21 | H39 | 1.089644 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05673487 | Eh |
| Nuclear Repulsion | 1725.66699078 | Eh |
| Electronic Energy | -2682.72372565 | Eh |
| One Electron Energy | -4729.55227776 | Eh |
| Two Electron Energy | 2046.82855210 | Eh |
| Potential Energy | -1910.01575152 | Eh |
| Kinetic Energy | 952.95901664 | Eh |
| Virial Ratio | 2.00429999 | |
| Dispersion correction | -0.020230783 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.29110 | 12.43133 | 2.14024 |
| y | 9.93960 | -9.47006 | 0.46954 |
| z | 0.21143 | -0.04183 | 0.16960 |
| μ [Debye] | 5.58609 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05673487 | Eh |
| Final Single Point Energy | -957.07696566 | |
| Nuclear Repulsion | 1725.66699078 | Eh |
| Dispersion correction | -0.020230783 | Eh |
Report data
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