GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF50_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430201 |
| 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 | 1.203041 |
| O2 | C19 | 1.329426 |
| O2 | C21 | 1.421684 |
| O3 | C19 | 1.202737 |
| N4 | C12 | 1.266724 |
| N4 | C6 | 1.457102 |
| N5 | C12 | 1.385279 |
| N5 | H32 | 1.006058 |
| N5 | C8 | 1.373114 |
| C6 | C8 | 1.531565 |
| C6 | C9 | 1.529202 |
| C6 | C7 | 1.542006 |
| C7 | C11 | 1.524956 |
| C7 | C10 | 1.526753 |
| C7 | H22 | 1.095326 |
| C9 | H25 | 1.090326 |
| C9 | H24 | 1.088193 |
| C9 | H23 | 1.090079 |
| C10 | H28 | 1.091495 |
| C10 | H27 | 1.090971 |
| C10 | H26 | 1.090770 |
| C11 | H31 | 1.089567 |
| C11 | H30 | 1.090965 |
| C11 | H29 | 1.090215 |
| C12 | C13 | 1.481533 |
| C13 | C15 | 1.387154 |
| C13 | C14 | 1.398334 |
| C14 | C19 | 1.484130 |
| C14 | C17 | 1.392514 |
| C15 | H33 | 1.083510 |
| C15 | C16 | 1.390565 |
| C16 | C18 | 1.390479 |
| C16 | C20 | 1.498620 |
| C17 | H34 | 1.080490 |
| C17 | C18 | 1.382641 |
| C18 | H35 | 1.082956 |
| C20 | H36 | 1.089208 |
| C20 | H38 | 1.089319 |
| C20 | H37 | 1.091840 |
| C21 | H41 | 1.090260 |
| C21 | H40 | 1.086581 |
| C21 | H39 | 1.090433 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05757465 | Eh |
| Nuclear Repulsion | 1729.45687392 | Eh |
| Electronic Energy | -2686.51444857 | Eh |
| One Electron Energy | -4737.16737215 | Eh |
| Two Electron Energy | 2050.65292358 | Eh |
| Potential Energy | -1910.00912970 | Eh |
| Kinetic Energy | 952.95155505 | Eh |
| Virial Ratio | 2.00430874 | |
| Dispersion correction | -0.020288554 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.66280 | 10.80950 | 2.14669 |
| y | 9.50334 | -8.94388 | 0.55946 |
| z | -7.18085 | 6.99149 | -0.18936 |
| μ [Debye] | 5.65922 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05757465 | Eh |
| Final Single Point Energy | -957.0778632 | |
| Nuclear Repulsion | 1729.45687392 | Eh |
| Dispersion correction | -0.020288554 | Eh |
Report data
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