GENERAL INFO
| Title: | TS-2ac_D1_TsOpt_Sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485559 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C13H16NO2S |
| Calculation type: | Single point |
| Method: | DFT ( M062X ) |
| Calculation type: | Single point |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.420303 |
| C1 | H20 | 1.091817 |
| C1 | H21 | 1.091762 |
| C1 | H19 | 1.085889 |
| O2 | C3 | 1.350879 |
| C3 | C18 | 1.398339 |
| C3 | C4 | 1.394121 |
| C4 | H22 | 1.080321 |
| C4 | C5 | 1.388429 |
| C5 | C6 | 1.393524 |
| C5 | H23 | 1.082994 |
| C6 | C17 | 1.400802 |
| C6 | S7 | 1.757167 |
| S7 | H33 | 1.543424 |
| H8 | C9 | 1.091202 |
| C9 | N15 | 1.452025 |
| C9 | H24 | 1.099726 |
| C9 | C10 | 1.503767 |
| C10 | H33 | 1.416276 |
| C10 | C12 | 1.435290 |
| C10 | C11 | 1.503553 |
| C11 | H26 | 1.094067 |
| C11 | H25 | 1.091203 |
| C11 | H27 | 1.089592 |
| C12 | H28 | 1.085299 |
| C12 | C13 | 1.351312 |
| C13 | C14 | 1.473902 |
| C13 | H29 | 1.081282 |
| C14 | O16 | 1.230909 |
| C14 | N15 | 1.350787 |
| N15 | H30 | 1.010300 |
| C17 | H31 | 1.082790 |
| C17 | C18 | 1.379647 |
| C18 | H32 | 1.082469 |
Solvation input
| CPCM Dielectric | -0.02822004025762Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| S | 2.1600 |
| H | 1.3200 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1108.33322975989859 | Eh |
| Nuclear Repulsion | 1341.39711950767787 | Eh |
| Electronic Energy | -2449.70212007951204 | Eh |
| One Electron Energy | -4179.80623622322582 | Eh |
| Two Electron Energy | 1730.10411614371378 | Eh |
| Potential Energy | -2212.75053521669815 | Eh |
| Kinetic Energy | 1104.41730545679957 | Eh |
| Virial Ratio | 2.00354569263244 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.073159204 | -2.560567627 | 0.512591577 |
| y | -1.835200903 | 1.854315142 | 0.019114239 |
| z | 5.104118806 | -3.580996712 | 1.523122094 |
| μ [Debye] | 4.085118085 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1108.33322976 | Eh |
| Dispersion correction | -0.00203836 | Eh |
| Final Single Point Energy | -1108.33526813 | Eh |
| CPCM Dielectric | -0.02822004 | Eh |
| Nuclear Repulsion | 1341.39711951 | Eh |
| Zero point vibrational energy | 0.26341005 | Eh |
| <S^2> | 0.771 | (expected value: 0.75) |
| Total enthalpy | -1108.05399964 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.02499292 | Eh |
| Rotational entropy | 0.01574063 | Eh |
| Translational entropy | 0.02017086 | Eh |
| Final entropy | 0.06155887 | Eh |
| Final Gibbs free energy | -1108.11555851 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.420303 |
| C1 | H20 | 1.091817 |
| C1 | H21 | 1.091762 |
| C1 | H19 | 1.085889 |
| O2 | C3 | 1.350879 |
| C3 | C18 | 1.398339 |
| C3 | C4 | 1.394121 |
| C4 | H22 | 1.080321 |
| C4 | C5 | 1.388429 |
| C5 | C6 | 1.393524 |
| C5 | H23 | 1.082994 |
| C6 | C17 | 1.400802 |
| C6 | S7 | 1.757167 |
| S7 | H33 | 1.543424 |
| H8 | C9 | 1.091202 |
| C9 | N15 | 1.452025 |
| C9 | H24 | 1.099726 |
| C9 | C10 | 1.503767 |
| C10 | H33 | 1.416276 |
| C10 | C12 | 1.435290 |
| C10 | C11 | 1.503553 |
| C11 | H26 | 1.094067 |
| C11 | H25 | 1.091203 |
| C11 | H27 | 1.089592 |
| C12 | H28 | 1.085299 |
| C12 | C13 | 1.351312 |
| C13 | C14 | 1.473902 |
| C13 | H29 | 1.081282 |
| C14 | O16 | 1.230909 |
| C14 | N15 | 1.350787 |
| N15 | H30 | 1.010300 |
| C17 | H31 | 1.082790 |
| C17 | C18 | 1.379647 |
| C18 | H32 | 1.082469 |
Solvation input
| CPCM Dielectric | -0.02830132867159Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| S | 2.1600 |
| H | 1.3200 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1108.40952566629471 | Eh |
| Nuclear Repulsion | 1341.39711950767787 | Eh |
| Electronic Energy | -2449.77834118248666 | Eh |
| One Electron Energy | -4179.66332054850500 | Eh |
| Two Electron Energy | 1729.88497936601834 | Eh |
| Potential Energy | -2213.28799809503380 | Eh |
| Kinetic Energy | 1104.87847242873931 | Eh |
| Virial Ratio | 2.00319587477326 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.073159204 | -2.572678775 | 0.500480429 |
| y | -1.835200903 | 1.860639181 | 0.025438278 |
| z | 5.104118806 | -3.553559326 | 1.550559480 |
| μ [Debye] | 4.141931764 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1108.40952567 | Eh |
| Dispersion correction | -0.00203836 | Eh |
| Final Single Point Energy | -1108.41156403 | Eh |
| CPCM Dielectric | -0.02830133 | Eh |
| Nuclear Repulsion | 1341.39711951 | Eh |
| <S^2> | 0.772 | (expected value: 0.75) |
Report data
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