GENERAL INFO
| Title: | TS-2aa_dash_D1_TsOpt_Sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485560 |
| 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 | H20 | 1.086080 |
| C1 | H19 | 1.091983 |
| C1 | H21 | 1.091768 |
| C1 | O2 | 1.419890 |
| O2 | C3 | 1.350922 |
| C3 | C18 | 1.398585 |
| C3 | C4 | 1.394713 |
| C4 | H22 | 1.080411 |
| C4 | C5 | 1.388992 |
| C5 | C6 | 1.394492 |
| C5 | H23 | 1.082968 |
| C6 | C17 | 1.401293 |
| C6 | S7 | 1.761377 |
| S7 | H8 | 1.548821 |
| H8 | C9 | 1.433699 |
| C9 | C10 | 1.447442 |
| C9 | H24 | 1.086254 |
| C9 | N15 | 1.400029 |
| C10 | C11 | 1.499092 |
| C10 | C12 | 1.341195 |
| C11 | H27 | 1.091589 |
| C11 | H25 | 1.088541 |
| C11 | H26 | 1.093236 |
| C12 | C13 | 1.492500 |
| C12 | H28 | 1.084283 |
| C13 | H33 | 1.097663 |
| C13 | C14 | 1.506500 |
| C13 | H32 | 1.093158 |
| C14 | O16 | 1.222220 |
| C14 | N15 | 1.358867 |
| N15 | H30 | 1.012069 |
| C17 | C18 | 1.379952 |
| C17 | H31 | 1.083062 |
| C18 | H29 | 1.082591 |
Solvation input
| CPCM Dielectric | -0.02739778005083Eh |
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 | -1108.34082170690499 | Eh |
| Nuclear Repulsion | 1357.85563497981434 | Eh |
| Electronic Energy | -2466.16906685363301 | Eh |
| One Electron Energy | -4212.33710555683501 | Eh |
| Two Electron Energy | 1746.16803870320200 | Eh |
| Potential Energy | -2212.76826671320759 | Eh |
| Kinetic Energy | 1104.42744500630238 | Eh |
| Virial Ratio | 2.00354335336223 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.050936935 | 1.132384078 | 0.081447142 |
| y | 2.505198431 | -2.470557640 | 0.034640791 |
| z | -11.727113799 | 9.362611949 | -2.364501850 |
| μ [Debye] | 6.014295102 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1108.34082171 | Eh |
| Dispersion correction | -0.0021272 | Eh |
| Final Single Point Energy | -1108.34294891 | Eh |
| CPCM Dielectric | -0.02739778 | Eh |
| Nuclear Repulsion | 1357.85563498 | Eh |
| Zero point vibrational energy | 0.26368867 | Eh |
| <S^2> | 0.765 | (expected value: 0.75) |
| Total enthalpy | -1108.06165316 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.02422749 | Eh |
| Rotational entropy | 0.01569441 | Eh |
| Translational entropy | 0.02017086 | Eh |
| Final entropy | 0.06074721 | Eh |
| Final Gibbs free energy | -1108.12240038 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H20 | 1.086080 |
| C1 | H19 | 1.091983 |
| C1 | H21 | 1.091768 |
| C1 | O2 | 1.419890 |
| O2 | C3 | 1.350922 |
| C3 | C18 | 1.398585 |
| C3 | C4 | 1.394713 |
| C4 | H22 | 1.080411 |
| C4 | C5 | 1.388992 |
| C5 | C6 | 1.394492 |
| C5 | H23 | 1.082968 |
| C6 | C17 | 1.401293 |
| C6 | S7 | 1.761377 |
| S7 | H8 | 1.548821 |
| H8 | C9 | 1.433699 |
| C9 | C10 | 1.447442 |
| C9 | H24 | 1.086254 |
| C9 | N15 | 1.400029 |
| C10 | C11 | 1.499092 |
| C10 | C12 | 1.341195 |
| C11 | H27 | 1.091589 |
| C11 | H25 | 1.088541 |
| C11 | H26 | 1.093236 |
| C12 | C13 | 1.492500 |
| C12 | H28 | 1.084283 |
| C13 | H33 | 1.097663 |
| C13 | C14 | 1.506500 |
| C13 | H32 | 1.093158 |
| C14 | O16 | 1.222220 |
| C14 | N15 | 1.358867 |
| N15 | H30 | 1.012069 |
| C17 | C18 | 1.379952 |
| C17 | H31 | 1.083062 |
| C18 | H29 | 1.082591 |
Solvation input
| CPCM Dielectric | -0.02750964770310Eh |
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 | -1108.41710638328232 | Eh |
| Nuclear Repulsion | 1357.85563497981434 | Eh |
| Electronic Energy | -2466.24523631957027 | Eh |
| One Electron Energy | -4212.20678514738847 | Eh |
| Two Electron Energy | 1745.96154882781821 | Eh |
| Potential Energy | -2213.30781329660385 | Eh |
| Kinetic Energy | 1104.89070691332176 | Eh |
| Virial Ratio | 2.00319162741427 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.050936935 | 1.118901235 | 0.067964300 |
| y | 2.505198431 | -2.493155546 | 0.012042886 |
| z | -11.727113799 | 9.322816770 | -2.404297028 |
| μ [Debye] | 6.113755179 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1108.41710638 | Eh |
| Dispersion correction | -0.0021272 | Eh |
| Final Single Point Energy | -1108.41923358 | Eh |
| CPCM Dielectric | -0.02750965 | Eh |
| Nuclear Repulsion | 1357.85563498 | Eh |
| <S^2> | 0.765 | (expected value: 0.75) |
Report data
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