GENERAL INFO
| Title: | TS-C_T1_TsOpt_Sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485563 |
| 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 | 1.091658 |
| C1 | H20 | 1.092102 |
| C1 | O2 | 1.420467 |
| C1 | H19 | 1.086022 |
| O2 | C3 | 1.349166 |
| C3 | C18 | 1.399220 |
| C3 | C4 | 1.395242 |
| C4 | C5 | 1.386695 |
| C4 | H22 | 1.080243 |
| C5 | H23 | 1.082765 |
| C5 | C6 | 1.395014 |
| C6 | S7 | 1.751647 |
| C6 | C17 | 1.403580 |
| S7 | H8 | 1.519740 |
| C9 | N15 | 1.385437 |
| C9 | C10 | 1.487434 |
| C9 | H24 | 1.079382 |
| C10 | C11 | 1.500518 |
| C10 | C12 | 1.413229 |
| C11 | H26 | 1.094832 |
| C11 | H27 | 1.089158 |
| C11 | H25 | 1.092235 |
| C12 | C13 | 1.367138 |
| C12 | H28 | 1.084777 |
| C13 | C14 | 1.466840 |
| C13 | H29 | 1.080315 |
| C14 | N15 | 1.369643 |
| C14 | O16 | 1.226007 |
| N15 | H30 | 1.011041 |
| C17 | H31 | 1.082787 |
| C17 | C18 | 1.377828 |
| C18 | H32 | 1.082442 |
Solvation input
| CPCM Dielectric | -0.02314393115911Eh |
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 | -1107.67008393879291 | Eh |
| Nuclear Repulsion | 1340.63771029937266 | Eh |
| Electronic Energy | -2448.28463227471457 | Eh |
| One Electron Energy | -4177.29209326782257 | Eh |
| Two Electron Energy | 1729.00746099310823 | Eh |
| Potential Energy | -2211.45603539876902 | Eh |
| Kinetic Energy | 1103.78595145997610 | Eh |
| Virial Ratio | 2.00351891820482 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.525222886 | -1.003105213 | 0.522117673 |
| y | 2.858892373 | -2.742612876 | 0.116279498 |
| z | 1.253541366 | -0.893767713 | 0.359773653 |
| μ [Debye] | 1.638552821 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1107.67008394 | Eh |
| Dispersion correction | -0.00198477 | Eh |
| Final Single Point Energy | -1107.67206871 | Eh |
| CPCM Dielectric | -0.02314393 | Eh |
| Nuclear Repulsion | 1340.6377103 | Eh |
| Zero point vibrational energy | 0.24955486 | Eh |
| <S^2> | 2.032 | (expected value: 2) |
| Total enthalpy | -1107.40465743 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.0247938 | Eh |
| Rotational entropy | 0.01565377 | Eh |
| Translational entropy | 0.02016515 | Eh |
| Final entropy | 0.06165001 | Eh |
| Final Gibbs free energy | -1107.46630744 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H21 | 1.091658 |
| C1 | H20 | 1.092102 |
| C1 | O2 | 1.420467 |
| C1 | H19 | 1.086022 |
| O2 | C3 | 1.349166 |
| C3 | C18 | 1.399220 |
| C3 | C4 | 1.395242 |
| C4 | C5 | 1.386695 |
| C4 | H22 | 1.080243 |
| C5 | H23 | 1.082765 |
| C5 | C6 | 1.395014 |
| C6 | S7 | 1.751647 |
| C6 | C17 | 1.403580 |
| S7 | H8 | 1.519740 |
| C9 | N15 | 1.385437 |
| C9 | C10 | 1.487434 |
| C9 | H24 | 1.079382 |
| C10 | C11 | 1.500518 |
| C10 | C12 | 1.413229 |
| C11 | H26 | 1.094832 |
| C11 | H27 | 1.089158 |
| C11 | H25 | 1.092235 |
| C12 | C13 | 1.367138 |
| C12 | H28 | 1.084777 |
| C13 | C14 | 1.466840 |
| C13 | H29 | 1.080315 |
| C14 | N15 | 1.369643 |
| C14 | O16 | 1.226007 |
| N15 | H30 | 1.011041 |
| C17 | H31 | 1.082787 |
| C17 | C18 | 1.377828 |
| C18 | H32 | 1.082442 |
Solvation input
| CPCM Dielectric | -0.02314123680478Eh |
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 | -1107.74585001158562 | Eh |
| Nuclear Repulsion | 1340.63771029937266 | Eh |
| Electronic Energy | -2448.36041635398215 | Eh |
| One Electron Energy | -4177.15445207072935 | Eh |
| Two Electron Energy | 1728.79403571674720 | Eh |
| Potential Energy | -2211.99255402914605 | Eh |
| Kinetic Energy | 1104.24670401756021 | Eh |
| Virial Ratio | 2.00316880818507 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.525222886 | -0.976202158 | 0.549020728 |
| y | 2.858892373 | -2.747926881 | 0.110965492 |
| z | 1.253541366 | -0.905382151 | 0.348159215 |
| μ [Debye] | 1.676338306 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1107.74585001 | Eh |
| Dispersion correction | -0.00198477 | Eh |
| Final Single Point Energy | -1107.74783478 | Eh |
| CPCM Dielectric | -0.02314124 | Eh |
| Nuclear Repulsion | 1340.6377103 | Eh |
| <S^2> | 2.033 | (expected value: 2) |
Report data
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