GENERAL INFO
| Title: | TS-B_T1_TsOpt_Sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485562 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C13H15NO2S |
| Calculation type: | Single point |
| Method: | DFT ( M062X ) |
| Calculation type: | Single point |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H21 | 1.091779 |
| C1 | O2 | 1.419962 |
| C1 | H20 | 1.086025 |
| C1 | H19 | 1.092069 |
| O2 | C3 | 1.350627 |
| C3 | C18 | 1.401712 |
| C3 | C4 | 1.391242 |
| C4 | C5 | 1.391496 |
| C4 | H22 | 1.080367 |
| C5 | C6 | 1.393486 |
| C5 | H23 | 1.082791 |
| C6 | S7 | 1.758971 |
| C6 | C17 | 1.403477 |
| S7 | H8 | 1.457091 |
| C9 | N15 | 1.378581 |
| C9 | H24 | 1.077734 |
| C9 | C10 | 1.437759 |
| C10 | C12 | 1.359264 |
| C10 | C11 | 1.491105 |
| C11 | H25 | 1.088058 |
| C11 | H27 | 1.092820 |
| C11 | H26 | 1.094248 |
| C12 | H28 | 1.081563 |
| C12 | C13 | 1.448899 |
| C13 | H29 | 1.082584 |
| C13 | C14 | 1.465039 |
| C14 | N15 | 1.375617 |
| C14 | O16 | 1.224119 |
| N15 | H30 | 1.010595 |
| C17 | H31 | 1.082716 |
| C17 | C18 | 1.376625 |
| C18 | H32 | 1.082522 |
Solvation input
| CPCM Dielectric | -0.02684336956300Eh |
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 | -1107.68477758737436 | Eh |
| Nuclear Repulsion | 1327.02672068297557 | Eh |
| Electronic Energy | -2434.68464916229414 | Eh |
| One Electron Energy | -4149.53949536518121 | Eh |
| Two Electron Energy | 1714.85484620288707 | Eh |
| Potential Energy | -2211.48810508376710 | Eh |
| Kinetic Energy | 1103.80332749639274 | Eh |
| Virial Ratio | 2.00351643267808 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.083280157 | -1.842806790 | 0.240473366 |
| y | -4.560885033 | 4.097048053 | -0.463836979 |
| z | 14.805828522 | -11.225564876 | 3.580263646 |
| μ [Debye] | 9.196694436 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1107.68477759 | Eh |
| Dispersion correction | -0.00208336 | Eh |
| Final Single Point Energy | -1107.68686095 | Eh |
| CPCM Dielectric | -0.02684337 | Eh |
| Nuclear Repulsion | 1327.02672068 | Eh |
| Zero point vibrational energy | 0.24928088 | Eh |
| <S^2> | 2.015 | (expected value: 2) |
| Total enthalpy | -1107.41969677 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.02475226 | Eh |
| Rotational entropy | 0.01571042 | Eh |
| Translational entropy | 0.02016515 | Eh |
| Final entropy | 0.06166512 | Eh |
| Final Gibbs free energy | -1107.48136189 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H21 | 1.091779 |
| C1 | O2 | 1.419962 |
| C1 | H20 | 1.086025 |
| C1 | H19 | 1.092069 |
| O2 | C3 | 1.350627 |
| C3 | C18 | 1.401712 |
| C3 | C4 | 1.391242 |
| C4 | C5 | 1.391496 |
| C4 | H22 | 1.080367 |
| C5 | C6 | 1.393486 |
| C5 | H23 | 1.082791 |
| C6 | S7 | 1.758971 |
| C6 | C17 | 1.403477 |
| S7 | H8 | 1.457091 |
| C9 | N15 | 1.378581 |
| C9 | H24 | 1.077734 |
| C9 | C10 | 1.437759 |
| C10 | C12 | 1.359264 |
| C10 | C11 | 1.491105 |
| C11 | H25 | 1.088058 |
| C11 | H27 | 1.092820 |
| C11 | H26 | 1.094248 |
| C12 | H28 | 1.081563 |
| C12 | C13 | 1.448899 |
| C13 | H29 | 1.082584 |
| C13 | C14 | 1.465039 |
| C14 | N15 | 1.375617 |
| C14 | O16 | 1.224119 |
| N15 | H30 | 1.010595 |
| C17 | H31 | 1.082716 |
| C17 | C18 | 1.376625 |
| C18 | H32 | 1.082522 |
Solvation input
| CPCM Dielectric | -0.02695159057036Eh |
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 | -1107.76077838243737 | Eh |
| Nuclear Repulsion | 1327.02672068297557 | Eh |
| Electronic Energy | -2434.76054195897359 | Eh |
| One Electron Energy | -4149.39772814598109 | Eh |
| Two Electron Energy | 1714.63718618700727 | Eh |
| Potential Energy | -2212.02473227307064 | Eh |
| Kinetic Energy | 1104.26395389063327 | Eh |
| Virial Ratio | 2.00316665637729 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.083280157 | -1.853123978 | 0.230156178 |
| y | -4.560885033 | 4.064203255 | -0.496681778 |
| z | 14.805828522 | -11.195646057 | 3.610182464 |
| μ [Debye] | 9.281246559 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1107.76077838 | Eh |
| Dispersion correction | -0.00208336 | Eh |
| Final Single Point Energy | -1107.76286174 | Eh |
| CPCM Dielectric | -0.02695159 | Eh |
| Nuclear Repulsion | 1327.02672068 | Eh |
| <S^2> | 2.015 | (expected value: 2) |
Report data
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