GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430202 |
| 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 | 1.204072 |
| O2 | C21 | 1.423930 |
| O2 | C19 | 1.324874 |
| O3 | C19 | 1.206502 |
| N4 | C12 | 1.275149 |
| N4 | C6 | 1.454380 |
| N5 | C12 | 1.379136 |
| N5 | C8 | 1.372587 |
| N5 | H32 | 1.011545 |
| C6 | C7 | 1.547954 |
| C6 | C9 | 1.528156 |
| C6 | C8 | 1.529571 |
| C7 | C10 | 1.525372 |
| C7 | H22 | 1.095384 |
| C7 | C11 | 1.526339 |
| C9 | H25 | 1.090210 |
| C9 | H24 | 1.090292 |
| C9 | H23 | 1.088523 |
| C10 | H26 | 1.089386 |
| C10 | H27 | 1.089181 |
| C10 | H28 | 1.090913 |
| C11 | H29 | 1.091861 |
| C11 | H31 | 1.089681 |
| C11 | H30 | 1.090721 |
| C12 | C13 | 1.483654 |
| C13 | C15 | 1.395343 |
| C13 | C14 | 1.404921 |
| C14 | C17 | 1.396296 |
| C14 | C19 | 1.489403 |
| C15 | C16 | 1.385634 |
| C15 | H33 | 1.081729 |
| C16 | C20 | 1.498761 |
| C16 | C18 | 1.390071 |
| C17 | H34 | 1.080535 |
| C17 | C18 | 1.379153 |
| C18 | H35 | 1.083109 |
| C20 | H37 | 1.089738 |
| C20 | H36 | 1.088747 |
| C20 | H38 | 1.091702 |
| C21 | H39 | 1.089532 |
| C21 | H40 | 1.086172 |
| C21 | H41 | 1.090058 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05892625 | Eh |
| Nuclear Repulsion | 1719.62861624 | Eh |
| Electronic Energy | -2676.68754248 | Eh |
| One Electron Energy | -4717.24926386 | Eh |
| Two Electron Energy | 2040.56172137 | Eh |
| Potential Energy | -1910.00611968 | Eh |
| Kinetic Energy | 952.94719344 | Eh |
| Virial Ratio | 2.00431475 | |
| Dispersion correction | -0.019512027 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.80847 | 11.89296 | 2.08448 |
| y | 7.12336 | -6.73000 | 0.39336 |
| z | 8.28703 | -7.61056 | 0.67647 |
| μ [Debye] | 5.65938 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05892625 | Eh |
| Final Single Point Energy | -957.07843828 | |
| Nuclear Repulsion | 1719.62861624 | Eh |
| Dispersion correction | -0.019512027 | Eh |
Report data
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