GENERAL INFO
| Title: | /low-field_CCS Chlorsulfuron_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495132 |
| 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 | 1.727379 |
| S2 | C12 | 1.758733 |
| S2 | N7 | 1.687080 |
| S2 | O3 | 1.415783 |
| S2 | O4 | 1.428351 |
| O5 | C17 | 1.217584 |
| O6 | C21 | 1.293528 |
| O6 | C23 | 1.438287 |
| N7 | H24 | 1.011108 |
| N7 | C17 | 1.366624 |
| N8 | C19 | 1.353104 |
| N8 | H29 | 1.020215 |
| N8 | C17 | 1.385089 |
| N9 | C19 | 1.304539 |
| N9 | C20 | 1.342584 |
| N10 | C21 | 1.354184 |
| N10 | H36 | 1.029604 |
| N10 | C19 | 1.356973 |
| N11 | C21 | 1.309679 |
| N11 | C20 | 1.332456 |
| C12 | C13 | 1.396572 |
| C12 | C14 | 1.391369 |
| C13 | C15 | 1.382470 |
| C14 | C16 | 1.383025 |
| C14 | H25 | 1.080664 |
| C15 | C18 | 1.386442 |
| C15 | H26 | 1.081047 |
| C16 | H27 | 1.081044 |
| C16 | C18 | 1.384629 |
| C18 | H28 | 1.081973 |
| C20 | C22 | 1.482309 |
| C22 | H31 | 1.093078 |
| C22 | H32 | 1.088090 |
| C22 | H30 | 1.085340 |
| C23 | H34 | 1.083669 |
| C23 | H33 | 1.090222 |
| C23 | H35 | 1.090204 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1898.07925921360470 | Eh |
| Nuclear Repulsion | 2342.22193272678487 | Eh |
| Electronic Energy | -4240.30118866034081 | Eh |
| One Electron Energy | -7236.14336414243735 | Eh |
| Two Electron Energy | 2995.84217548209654 | Eh |
| Potential Energy | -3790.55025493848416 | Eh |
| Kinetic Energy | 1892.47099572487946 | Eh |
| Virial Ratio | 2.00296346073541 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.339374765 | -7.726353245 | 1.613021520 |
| y | -2.572813307 | 1.570672116 | -1.002141191 |
| z | 2.085583116 | -0.824172465 | 1.261410651 |
| μ [Debye] | 5.794676345 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1898.07925921 | Eh |
| Dispersion correction | -0.01750639 | Eh |
| Final Single Point Energy | -1898.10305474 | Eh |
| Nuclear Repulsion | 2342.22193273 | Eh |
| Zero point vibrational energy | 0.267837 | Eh |
| Total enthalpy | -1897.81316027 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03298678 | Eh |
| Rotational entropy | 0.01674693 | Eh |
| Translational entropy | 0.02068058 | Eh |
| Final entropy | 0.07041429 | Eh |
| Final Gibbs free energy | -1897.88357457 | Eh |
Report data
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