GENERAL INFO
| Title: | aminocyclopyrachlor_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/377961 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C8H8ClN3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.719380 |
| O2 | H22 | 0.966157 |
| O2 | C14 | 1.327219 |
| O3 | C14 | 1.198578 |
| N4 | C10 | 1.322835 |
| N4 | C11 | 1.327595 |
| N5 | C10 | 1.325707 |
| N5 | C12 | 1.326248 |
| N6 | H20 | 1.001964 |
| N6 | C12 | 1.340688 |
| N6 | H21 | 1.003106 |
| C7 | C9 | 1.507132 |
| C7 | H15 | 1.081924 |
| C7 | C10 | 1.473582 |
| C7 | C8 | 1.507009 |
| C8 | C9 | 1.483536 |
| C8 | H17 | 1.081703 |
| C8 | H16 | 1.081904 |
| C9 | H18 | 1.081643 |
| C9 | H19 | 1.081905 |
| C11 | C13 | 1.380127 |
| C11 | C14 | 1.501126 |
| C12 | C13 | 1.414745 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1084.64904787 | Eh |
| Nuclear Repulsion | 988.87311708 | Eh |
| Electronic Energy | -2073.52216495 | Eh |
| One Electron Energy | -3449.39598417 | Eh |
| Two Electron Energy | 1375.87381921 | Eh |
| Potential Energy | -2166.16921942 | Eh |
| Kinetic Energy | 1081.52017154 | Eh |
| Virial Ratio | 2.00289304 | |
| Dispersion correction | -0.007737736 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.77885 | -18.53614 | 0.24271 |
| y | -1.40912 | 0.67716 | -0.73197 |
| z | 0.07035 | 0.13250 | 0.20285 |
| μ [Debye] | 2.02681 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1084.64904787 | Eh |
| Final Single Point Energy | -1084.65678561 | |
| Nuclear Repulsion | 988.87311708 | Eh |
| Dispersion correction | -0.007737736 | Eh |
Report data
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