GENERAL INFO
| Title: | TS-A_T1_TsOpt_Sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485561 |
| 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 | H20 | 1.091939 |
| C1 | O2 | 1.419344 |
| C1 | H19 | 1.086194 |
| C1 | H21 | 1.091940 |
| O2 | C3 | 1.352543 |
| C3 | C18 | 1.395092 |
| C3 | C4 | 1.395654 |
| C4 | C5 | 1.387224 |
| C4 | H22 | 1.080413 |
| C5 | H23 | 1.082835 |
| C5 | C6 | 1.393488 |
| C6 | C17 | 1.399396 |
| C6 | S7 | 1.766665 |
| S7 | H8 | 1.443803 |
| C9 | H24 | 1.083648 |
| C9 | C10 | 1.473990 |
| C9 | N15 | 1.384583 |
| C10 | C12 | 1.356466 |
| C10 | C11 | 1.487383 |
| C11 | H27 | 1.087833 |
| C11 | H25 | 1.094389 |
| C11 | H26 | 1.093837 |
| C12 | H28 | 1.082791 |
| C12 | C13 | 1.421324 |
| C13 | H29 | 1.079254 |
| C13 | C14 | 1.444825 |
| C14 | O16 | 1.227579 |
| C14 | N15 | 1.384520 |
| N15 | H30 | 1.010947 |
| C17 | C18 | 1.381685 |
| C17 | H31 | 1.082907 |
| C18 | H32 | 1.082636 |
Solvation input
| CPCM Dielectric | -0.02576178755850Eh |
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 | -1107.68841983013385 | Eh |
| Nuclear Repulsion | 1334.66563670310006 | Eh |
| Electronic Energy | -2442.32829859811363 | Eh |
| One Electron Energy | -4165.86889624133801 | Eh |
| Two Electron Energy | 1723.54059764322437 | Eh |
| Potential Energy | -2211.48842203514869 | Eh |
| Kinetic Energy | 1103.80000220501461 | Eh |
| Virial Ratio | 2.00352275558738 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.311610746 | -1.404005686 | 0.907605060 |
| y | 1.965459381 | -1.633666971 | 0.331792410 |
| z | 1.023820791 | -0.118705912 | 0.905114879 |
| μ [Debye] | 3.365427029 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1107.68841983 | Eh |
| Dispersion correction | -0.00194567 | Eh |
| Final Single Point Energy | -1107.6903655 | Eh |
| CPCM Dielectric | -0.02576179 | Eh |
| Nuclear Repulsion | 1334.6656367 | Eh |
| Zero point vibrational energy | 0.25020445 | Eh |
| <S^2> | 2.022 | (expected value: 2) |
| Total enthalpy | -1107.4224799 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.02443742 | Eh |
| Rotational entropy | 0.01566385 | Eh |
| Translational entropy | 0.02016515 | Eh |
| Final entropy | 0.06130371 | Eh |
| Final Gibbs free energy | -1107.48378361 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H20 | 1.091939 |
| C1 | O2 | 1.419344 |
| C1 | H19 | 1.086194 |
| C1 | H21 | 1.091940 |
| O2 | C3 | 1.352543 |
| C3 | C18 | 1.395092 |
| C3 | C4 | 1.395654 |
| C4 | C5 | 1.387224 |
| C4 | H22 | 1.080413 |
| C5 | H23 | 1.082835 |
| C5 | C6 | 1.393488 |
| C6 | C17 | 1.399396 |
| C6 | S7 | 1.766665 |
| S7 | H8 | 1.443803 |
| C9 | H24 | 1.083648 |
| C9 | C10 | 1.473990 |
| C9 | N15 | 1.384583 |
| C10 | C12 | 1.356466 |
| C10 | C11 | 1.487383 |
| C11 | H27 | 1.087833 |
| C11 | H25 | 1.094389 |
| C11 | H26 | 1.093837 |
| C12 | H28 | 1.082791 |
| C12 | C13 | 1.421324 |
| C13 | H29 | 1.079254 |
| C13 | C14 | 1.444825 |
| C14 | O16 | 1.227579 |
| C14 | N15 | 1.384520 |
| N15 | H30 | 1.010947 |
| C17 | C18 | 1.381685 |
| C17 | H31 | 1.082907 |
| C18 | H32 | 1.082636 |
Solvation input
| CPCM Dielectric | -0.02566975186129Eh |
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 | -1107.76431693572272 | Eh |
| Nuclear Repulsion | 1334.66563670310006 | Eh |
| Electronic Energy | -2442.40428989791417 | Eh |
| One Electron Energy | -4165.74633336601255 | Eh |
| Two Electron Energy | 1723.34204346809815 | Eh |
| Potential Energy | -2212.02607775750039 | Eh |
| Kinetic Energy | 1104.26176082177790 | Eh |
| Virial Ratio | 2.00317185312234 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.311610746 | -1.383943664 | 0.927667082 |
| y | 1.965459381 | -1.653051883 | 0.312407498 |
| z | 1.023820791 | -0.133055985 | 0.890764806 |
| μ [Debye] | 3.364045021 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1107.76431694 | Eh |
| Dispersion correction | -0.00194567 | Eh |
| Final Single Point Energy | -1107.7662626 | Eh |
| CPCM Dielectric | -0.02566975 | Eh |
| Nuclear Repulsion | 1334.6656367 | Eh |
| <S^2> | 2.022 | (expected value: 2) |
Report data
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