GENERAL INFO
| Title: | TS-D_T1_TsOpt_Sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485564 |
| 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 | H19 | 1.086234 |
| C1 | H21 | 1.092051 |
| C1 | H20 | 1.092329 |
| C1 | O2 | 1.418550 |
| O2 | C3 | 1.354553 |
| C3 | C4 | 1.391151 |
| C3 | C18 | 1.398717 |
| C4 | C5 | 1.392066 |
| C4 | H22 | 1.080565 |
| C5 | H23 | 1.083342 |
| C5 | C6 | 1.392497 |
| C6 | S7 | 1.764836 |
| C6 | C17 | 1.400411 |
| S7 | H8 | 1.544183 |
| C9 | C10 | 1.386095 |
| C9 | H24 | 1.080955 |
| C9 | N15 | 1.360602 |
| C10 | C12 | 1.412818 |
| C10 | C11 | 1.494637 |
| C11 | H25 | 1.093789 |
| C11 | H27 | 1.091842 |
| C11 | H26 | 1.088473 |
| C12 | H28 | 1.086103 |
| C12 | C13 | 1.472784 |
| C13 | C14 | 1.432064 |
| C13 | H29 | 1.079854 |
| C14 | O16 | 1.228741 |
| C14 | N15 | 1.394878 |
| N15 | H30 | 1.010198 |
| C17 | H31 | 1.083232 |
| C17 | C18 | 1.379684 |
| C18 | H32 | 1.082917 |
Solvation input
| CPCM Dielectric | -0.03003120251739Eh |
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 | -1107.67819854075697 | Eh |
| Nuclear Repulsion | 1349.58662317352173 | Eh |
| Electronic Energy | -2457.23479444307486 | Eh |
| One Electron Energy | -4194.77117915735653 | Eh |
| Two Electron Energy | 1737.53638471428189 | Eh |
| Potential Energy | -2211.47652914180298 | Eh |
| Kinetic Energy | 1103.79833060104602 | Eh |
| Virial Ratio | 2.00351501522710 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.524305744 | 3.140493348 | -1.383812396 |
| y | -7.562321992 | 6.398480306 | -1.163841686 |
| z | 10.130030894 | -6.825151054 | 3.304879841 |
| μ [Debye] | 9.575427400 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1107.67819854 | Eh |
| Dispersion correction | -0.00207461 | Eh |
| Final Single Point Energy | -1107.68027315 | Eh |
| CPCM Dielectric | -0.0300312 | Eh |
| Nuclear Repulsion | 1349.58662317 | Eh |
| Zero point vibrational energy | 0.24974064 | Eh |
| <S^2> | 2.025 | (expected value: 2) |
| Total enthalpy | -1107.41267144 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.02485589 | Eh |
| Rotational entropy | 0.01564315 | Eh |
| Translational entropy | 0.02016515 | Eh |
| Final entropy | 0.06170147 | Eh |
| Final Gibbs free energy | -1107.47437291 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H19 | 1.086234 |
| C1 | H21 | 1.092051 |
| C1 | H20 | 1.092329 |
| C1 | O2 | 1.418550 |
| O2 | C3 | 1.354553 |
| C3 | C4 | 1.391151 |
| C3 | C18 | 1.398717 |
| C4 | C5 | 1.392066 |
| C4 | H22 | 1.080565 |
| C5 | H23 | 1.083342 |
| C5 | C6 | 1.392497 |
| C6 | S7 | 1.764836 |
| C6 | C17 | 1.400411 |
| S7 | H8 | 1.544183 |
| C9 | C10 | 1.386095 |
| C9 | H24 | 1.080955 |
| C9 | N15 | 1.360602 |
| C10 | C12 | 1.412818 |
| C10 | C11 | 1.494637 |
| C11 | H25 | 1.093789 |
| C11 | H27 | 1.091842 |
| C11 | H26 | 1.088473 |
| C12 | H28 | 1.086103 |
| C12 | C13 | 1.472784 |
| C13 | C14 | 1.432064 |
| C13 | H29 | 1.079854 |
| C14 | O16 | 1.228741 |
| C14 | N15 | 1.394878 |
| N15 | H30 | 1.010198 |
| C17 | H31 | 1.083232 |
| C17 | C18 | 1.379684 |
| C18 | H32 | 1.082917 |
Solvation input
| CPCM Dielectric | -0.03015251964430Eh |
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 | -1107.75386372412345 | Eh |
| Nuclear Repulsion | 1349.58662317352173 | Eh |
| Electronic Energy | -2457.31033392529480 | Eh |
| One Electron Energy | -4194.63027046675052 | Eh |
| Two Electron Energy | 1737.31993654145595 | Eh |
| Potential Energy | -2212.00871299837854 | Eh |
| Kinetic Energy | 1104.25484927425509 | Eh |
| Virial Ratio | 2.00316866568634 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.524305744 | 3.150042204 | -1.374263540 |
| y | -7.562321992 | 6.365477042 | -1.196844950 |
| z | 10.130030894 | -6.802798318 | 3.327232577 |
| μ [Debye] | 9.642603006 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1107.75386372 | Eh |
| Dispersion correction | -0.00207461 | Eh |
| Final Single Point Energy | -1107.75593833 | Eh |
| CPCM Dielectric | -0.03015252 | Eh |
| Nuclear Repulsion | 1349.58662317 | Eh |
| <S^2> | 2.026 | (expected value: 2) |
Report data
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