GENERAL INFO
| Title: | TS-2aa_D1_TsOpt_Sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485557 |
| 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 | 1.092147 |
| C1 | O2 | 1.420502 |
| C1 | H21 | 1.091701 |
| C1 | H19 | 1.085979 |
| O2 | C3 | 1.349334 |
| C3 | C18 | 1.400074 |
| C3 | C4 | 1.394429 |
| C4 | C5 | 1.388782 |
| C4 | H22 | 1.080324 |
| C5 | H23 | 1.082951 |
| C5 | C6 | 1.394959 |
| C6 | S7 | 1.756813 |
| C6 | C17 | 1.402474 |
| S7 | H33 | 1.549039 |
| H8 | C9 | 1.098880 |
| C9 | N15 | 1.449450 |
| C9 | C10 | 1.490850 |
| C9 | H24 | 1.094699 |
| C10 | C12 | 1.349622 |
| C10 | C11 | 1.490497 |
| C11 | H25 | 1.093034 |
| C11 | H26 | 1.088295 |
| C11 | H27 | 1.094770 |
| C12 | C13 | 1.432894 |
| C12 | H28 | 1.084234 |
| C13 | H29 | 1.084799 |
| C13 | C14 | 1.479994 |
| C13 | H33 | 1.426867 |
| C14 | O16 | 1.231401 |
| C14 | N15 | 1.346028 |
| N15 | H30 | 1.010516 |
| C17 | C18 | 1.378700 |
| C17 | H31 | 1.082861 |
| C18 | H32 | 1.082537 |
Solvation input
| CPCM Dielectric | -0.03344319688149Eh |
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 | -1108.33810970153581 | Eh |
| Nuclear Repulsion | 1358.50371151766535 | Eh |
| Electronic Energy | -2466.80837490945578 | Eh |
| One Electron Energy | -4213.19704193023244 | Eh |
| Two Electron Energy | 1746.38866702077667 | Eh |
| Potential Energy | -2212.76355202221157 | Eh |
| Kinetic Energy | 1104.42544232067576 | Eh |
| Virial Ratio | 2.00354271753523 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.926492123 | 3.373416287 | -1.553075836 |
| y | 11.522213231 | -8.897267237 | 2.624945994 |
| z | -12.377911542 | 8.953701311 | -3.424210230 |
| μ [Debye] | 11.655634088 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1108.3381097 | Eh |
| Dispersion correction | -0.00222342 | Eh |
| Final Single Point Energy | -1108.34033312 | Eh |
| CPCM Dielectric | -0.0334432 | Eh |
| Nuclear Repulsion | 1358.50371152 | Eh |
| Zero point vibrational energy | 0.26373045 | Eh |
| <S^2> | 0.767 | (expected value: 0.75) |
| Total enthalpy | -1108.05897168 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.0243138 | Eh |
| Rotational entropy | 0.01568677 | Eh |
| Translational entropy | 0.02017086 | Eh |
| Final entropy | 0.06082589 | Eh |
| Final Gibbs free energy | -1108.11979757 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H20 | 1.092147 |
| C1 | O2 | 1.420502 |
| C1 | H21 | 1.091701 |
| C1 | H19 | 1.085979 |
| O2 | C3 | 1.349334 |
| C3 | C18 | 1.400074 |
| C3 | C4 | 1.394429 |
| C4 | C5 | 1.388782 |
| C4 | H22 | 1.080324 |
| C5 | H23 | 1.082951 |
| C5 | C6 | 1.394959 |
| C6 | S7 | 1.756813 |
| C6 | C17 | 1.402474 |
| S7 | H33 | 1.549039 |
| H8 | C9 | 1.098880 |
| C9 | N15 | 1.449450 |
| C9 | C10 | 1.490850 |
| C9 | H24 | 1.094699 |
| C10 | C12 | 1.349622 |
| C10 | C11 | 1.490497 |
| C11 | H25 | 1.093034 |
| C11 | H26 | 1.088295 |
| C11 | H27 | 1.094770 |
| C12 | C13 | 1.432894 |
| C12 | H28 | 1.084234 |
| C13 | H29 | 1.084799 |
| C13 | C14 | 1.479994 |
| C13 | H33 | 1.426867 |
| C14 | O16 | 1.231401 |
| C14 | N15 | 1.346028 |
| N15 | H30 | 1.010516 |
| C17 | C18 | 1.378700 |
| C17 | H31 | 1.082861 |
| C18 | H32 | 1.082537 |
Solvation input
| CPCM Dielectric | -0.03365481451622Eh |
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 | -1108.41448855666840 | Eh |
| Nuclear Repulsion | 1358.50371151766535 | Eh |
| Electronic Energy | -2466.88455083776444 | Eh |
| One Electron Energy | -4213.05507890353874 | Eh |
| Two Electron Energy | 1746.17052806577453 | Eh |
| Potential Energy | -2213.30321604405572 | Eh |
| Kinetic Energy | 1104.88872748738731 | Eh |
| Virial Ratio | 2.00319105533577 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.926492123 | 3.339759907 | -1.586732216 |
| y | 11.522213231 | -8.871250003 | 2.650963228 |
| z | -12.377911542 | 8.931217296 | -3.446694246 |
| μ [Debye] | 11.765265072 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1108.41448856 | Eh |
| Dispersion correction | -0.00222342 | Eh |
| Final Single Point Energy | -1108.41671198 | Eh |
| CPCM Dielectric | -0.03365481 | Eh |
| Nuclear Repulsion | 1358.50371152 | Eh |
| <S^2> | 0.767 | (expected value: 0.75) |
Report data
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