GENERAL INFO
| Title: | /low-field_CCS Chlorsulfuron_C3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495133 |
| 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 | 1.717521 |
| S2 | C12 | 1.767440 |
| S2 | O3 | 1.413748 |
| S2 | N7 | 1.686685 |
| S2 | O4 | 1.430167 |
| O5 | C17 | 1.217226 |
| O6 | C21 | 1.292801 |
| O6 | C23 | 1.438553 |
| N7 | C17 | 1.367470 |
| N7 | H24 | 1.010985 |
| N8 | C19 | 1.355879 |
| N8 | C17 | 1.385592 |
| N8 | H29 | 1.020975 |
| N9 | C20 | 1.344017 |
| N9 | C19 | 1.302898 |
| N10 | C21 | 1.354680 |
| N10 | H36 | 1.028861 |
| N10 | C19 | 1.357028 |
| N11 | C21 | 1.310101 |
| N11 | C20 | 1.331608 |
| C12 | C13 | 1.397245 |
| C12 | C14 | 1.389575 |
| C13 | C15 | 1.385176 |
| C14 | H25 | 1.080236 |
| C14 | C16 | 1.383392 |
| C15 | H26 | 1.081159 |
| C15 | C18 | 1.384380 |
| C16 | H27 | 1.081177 |
| C16 | C18 | 1.385098 |
| C18 | H28 | 1.081845 |
| C20 | C22 | 1.481875 |
| C22 | H32 | 1.092928 |
| C22 | H30 | 1.088537 |
| C22 | H31 | 1.085148 |
| C23 | H34 | 1.083665 |
| C23 | H33 | 1.090204 |
| C23 | H35 | 1.090218 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1898.06907008672442 | Eh |
| Nuclear Repulsion | 2282.49878822782239 | Eh |
| Electronic Energy | -4180.56786125972212 | Eh |
| One Electron Energy | -7116.99085375178038 | Eh |
| Two Electron Energy | 2936.42299249205780 | Eh |
| Potential Energy | -3790.52557845932824 | Eh |
| Kinetic Energy | 1892.45650837260382 | Eh |
| Virial Ratio | 2.00296575466294 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.075189580 | -17.047128962 | 3.028060618 |
| y | -5.246652431 | 4.049157657 | -1.197494774 |
| z | 13.194603595 | -11.043916037 | 2.150687559 |
| μ [Debye] | 9.919072150 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1898.06907009 | Eh |
| Dispersion correction | -0.01681548 | Eh |
| Final Single Point Energy | -1898.09418221 | Eh |
| Nuclear Repulsion | 2282.49878823 | Eh |
| Zero point vibrational energy | 0.26761751 | Eh |
| Total enthalpy | -1897.80440124 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03358771 | Eh |
| Rotational entropy | 0.01685352 | Eh |
| Translational entropy | 0.02068058 | Eh |
| Final entropy | 0.07112181 | Eh |
| Final Gibbs free energy | -1897.87552305 | Eh |
Report data
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