GENERAL INFO
| Title: | /low-field_CCS Chlorsulfuron_C5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495134 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C12H13ClN5O4S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.723013 |
| S2 | C12 | 1.756604 |
| S2 | O3 | 1.422056 |
| S2 | N7 | 1.702371 |
| S2 | O4 | 1.424529 |
| O5 | C17 | 1.190851 |
| O6 | C23 | 1.439207 |
| O6 | C21 | 1.291898 |
| N7 | C17 | 1.406210 |
| N7 | H24 | 1.014382 |
| N8 | H29 | 1.010435 |
| N8 | C19 | 1.351341 |
| N8 | C17 | 1.403372 |
| N9 | C20 | 1.341001 |
| N9 | C19 | 1.305112 |
| N10 | H36 | 1.012945 |
| N10 | C21 | 1.359059 |
| N10 | C19 | 1.359701 |
| N11 | C20 | 1.331984 |
| N11 | C21 | 1.307106 |
| C12 | C13 | 1.397845 |
| C12 | C14 | 1.392703 |
| C13 | C15 | 1.383374 |
| C14 | H25 | 1.080512 |
| C14 | C16 | 1.382047 |
| C15 | H26 | 1.081039 |
| C15 | C18 | 1.385758 |
| C16 | H27 | 1.081023 |
| C16 | C18 | 1.385308 |
| C18 | H28 | 1.081986 |
| C20 | C22 | 1.481677 |
| C22 | H31 | 1.087205 |
| C22 | H32 | 1.093549 |
| C22 | H30 | 1.085878 |
| C23 | H35 | 1.083700 |
| C23 | H34 | 1.090591 |
| C23 | H33 | 1.091048 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1898.05147432049739 | Eh |
| Nuclear Repulsion | 2461.07270164694728 | Eh |
| Electronic Energy | -4359.12417182503305 | Eh |
| One Electron Energy | -7473.09650800745294 | Eh |
| Two Electron Energy | 3113.97233618241989 | Eh |
| Potential Energy | -3790.57938105820904 | Eh |
| Kinetic Energy | 1892.52790673771142 | Eh |
| Virial Ratio | 2.00291861882888 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.138834846 | -7.295575878 | 0.843258968 |
| y | -4.560251761 | 3.607806050 | -0.952445711 |
| z | 5.958678982 | -5.821330348 | 0.137348634 |
| μ [Debye] | 3.252213573 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1898.05147432 | Eh |
| Dispersion correction | -0.02069641 | Eh |
| Final Single Point Energy | -1898.08322537 | Eh |
| Nuclear Repulsion | 2461.07270165 | Eh |
| Zero point vibrational energy | 0.26806704 | Eh |
| Total enthalpy | -1897.79296423 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0331684 | Eh |
| Rotational entropy | 0.01655645 | Eh |
| Translational entropy | 0.02068058 | Eh |
| Final entropy | 0.07040544 | Eh |
| Final Gibbs free energy | -1897.86336967 | Eh |
Report data
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