GENERAL INFO
| Title: | /low-field_CCS RBromuconazol_C8 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495175 |
| 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 | 1.924797 |
| Cl2 | C14 | 1.736735 |
| Cl3 | C19 | 1.719372 |
| O4 | C8 | 1.418681 |
| O4 | C12 | 1.424700 |
| N5 | N6 | 1.350548 |
| N5 | C18 | 1.313989 |
| N5 | C11 | 1.462437 |
| N6 | C20 | 1.294365 |
| N7 | H33 | 1.007880 |
| N7 | C20 | 1.365248 |
| N7 | C18 | 1.333593 |
| C8 | C13 | 1.529661 |
| C8 | C9 | 1.549629 |
| C8 | C11 | 1.540578 |
| C9 | H21 | 1.088443 |
| C9 | C10 | 1.525318 |
| C9 | H22 | 1.087848 |
| C10 | C12 | 1.515656 |
| C10 | H23 | 1.087578 |
| C11 | H24 | 1.086757 |
| C11 | H25 | 1.087091 |
| C12 | H26 | 1.086899 |
| C12 | H27 | 1.094654 |
| C13 | C15 | 1.392707 |
| C13 | C14 | 1.397064 |
| C14 | C16 | 1.385839 |
| C15 | H28 | 1.080817 |
| C15 | C17 | 1.383962 |
| C16 | C19 | 1.385289 |
| C16 | H29 | 1.080808 |
| C17 | C19 | 1.384952 |
| C17 | H30 | 1.081160 |
| C18 | H31 | 1.077764 |
| C20 | H32 | 1.077103 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4237.14048010472288 | Eh |
| Nuclear Repulsion | 2299.82951875499157 | Eh |
| Electronic Energy | -6536.96999290774511 | Eh |
| One Electron Energy | -10415.82133806032289 | Eh |
| Two Electron Energy | 3878.85134515257823 | Eh |
| Potential Energy | -8466.13916008760498 | Eh |
| Kinetic Energy | 4228.99867998288209 | Eh |
| Virial Ratio | 2.00192523118070 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.267768153 | 36.516104263 | -4.751663890 |
| y | -9.279921681 | 6.654005519 | -2.625916162 |
| z | 9.447731752 | -8.219774952 | 1.227956800 |
| μ [Debye] | 14.147937036 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4237.1404801 | Eh |
| Dispersion correction | -0.02045611 | Eh |
| Final Single Point Energy | -4237.16453722 | Eh |
| Nuclear Repulsion | 2299.82951875 | Eh |
| Zero point vibrational energy | 0.25410081 | Eh |
| Total enthalpy | -4236.89197621 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02624331 | Eh |
| Rotational entropy | 0.01685338 | Eh |
| Translational entropy | 0.02075477 | Eh |
| Final entropy | 0.06385146 | Eh |
| Final Gibbs free energy | -4236.95582768 | Eh |
Report data
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