GENERAL INFO
| Title: | /low-field_CCS RBromuconazol_C10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495176 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C13H13BrCl2N3O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.938094 |
| Cl2 | C14 | 1.743418 |
| Cl3 | C19 | 1.718490 |
| O4 | C8 | 1.421698 |
| O4 | C12 | 1.422875 |
| N5 | N6 | 1.351648 |
| N5 | C18 | 1.312326 |
| N5 | C11 | 1.459282 |
| N6 | C20 | 1.295085 |
| N7 | C18 | 1.333647 |
| N7 | H33 | 1.007947 |
| N7 | C20 | 1.365597 |
| C8 | C13 | 1.531350 |
| C8 | C9 | 1.537587 |
| C8 | C11 | 1.541515 |
| C9 | H21 | 1.084165 |
| C9 | H22 | 1.091137 |
| C9 | C10 | 1.533604 |
| C10 | H23 | 1.084528 |
| C10 | C12 | 1.536255 |
| C11 | H24 | 1.086795 |
| C11 | H25 | 1.086063 |
| C12 | H26 | 1.087192 |
| C12 | H27 | 1.091908 |
| C13 | C15 | 1.391924 |
| C13 | C14 | 1.401136 |
| C14 | C16 | 1.383076 |
| C15 | C17 | 1.382812 |
| C15 | H28 | 1.079025 |
| C16 | C19 | 1.384600 |
| C16 | H29 | 1.080436 |
| C17 | C19 | 1.382313 |
| C17 | H30 | 1.080655 |
| C18 | H31 | 1.077407 |
| C20 | H32 | 1.077176 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4237.13337100770968 | Eh |
| Nuclear Repulsion | 2361.33158855817237 | Eh |
| Electronic Energy | -6598.46495749891619 | Eh |
| One Electron Energy | -10539.52283282723329 | Eh |
| Two Electron Energy | 3941.05787532831710 | Eh |
| Potential Energy | -8466.16709831656772 | Eh |
| Kinetic Energy | 4229.03372730885712 | Eh |
| Virial Ratio | 2.00191524689116 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.737697890 | 27.844513911 | -2.893183980 |
| y | -21.553346426 | 15.805385860 | -5.747960566 |
| z | -3.917137278 | 4.340033140 | 0.422895862 |
| μ [Debye] | 16.391819629 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4237.13337101 | Eh |
| Dispersion correction | -0.02037003 | Eh |
| Final Single Point Energy | -4237.15927555 | Eh |
| Nuclear Repulsion | 2361.33158856 | Eh |
| Zero point vibrational energy | 0.25440002 | Eh |
| Total enthalpy | -4236.88650789 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02599933 | Eh |
| Rotational entropy | 0.0167811 | Eh |
| Translational entropy | 0.02075477 | Eh |
| Final entropy | 0.0635352 | Eh |
| Final Gibbs free energy | -4236.95004309 | Eh |
Report data
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