GENERAL INFO
| Title: | TS-2ab_D1_IRC |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485567 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C13H16NO2S |
| Calculation type: | Single point |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.419198 |
| C1 | H20 | 1.086175 |
| C1 | H19 | 1.092310 |
| C1 | H21 | 1.091921 |
| O2 | C3 | 1.353266 |
| C3 | C18 | 1.397733 |
| C3 | C4 | 1.393262 |
| C4 | C5 | 1.389391 |
| C4 | H22 | 1.080395 |
| C5 | H23 | 1.083266 |
| C5 | C6 | 1.392226 |
| C6 | S7 | 1.762967 |
| C6 | C17 | 1.401150 |
| S7 | H8 | 1.554261 |
| H8 | C12 | 1.434012 |
| C9 | N15 | 1.381903 |
| C9 | C10 | 1.360652 |
| C9 | H24 | 1.080845 |
| C10 | C11 | 1.498482 |
| C10 | C12 | 1.422933 |
| C11 | H26 | 1.089047 |
| C11 | H27 | 1.091321 |
| C11 | H25 | 1.093975 |
| C12 | H28 | 1.087585 |
| C12 | C13 | 1.506806 |
| C13 | H33 | 1.092636 |
| C13 | H32 | 1.097358 |
| C13 | C14 | 1.510217 |
| C14 | N15 | 1.363170 |
| C14 | O16 | 1.219453 |
| N15 | H30 | 1.011507 |
| C17 | C18 | 1.379984 |
| C17 | H31 | 1.083176 |
| C18 | H29 | 1.082746 |
Solvation input
| CPCM Dielectric | -0.02634978560836Eh |
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 | -1108.34169921317084 | Eh |
| Nuclear Repulsion | 1370.17253139950162 | Eh |
| Electronic Energy | -2478.48787573619302 | Eh |
| One Electron Energy | -4236.83201007393836 | Eh |
| Two Electron Energy | 1758.34413433774512 | Eh |
| Potential Energy | -2212.76423393822461 | Eh |
| Kinetic Energy | 1104.42253472505377 | Eh |
| Virial Ratio | 2.00354860967147 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.157631622 | 3.302418030 | -1.855213592 |
| y | 3.129799699 | -2.511497816 | 0.618301883 |
| z | -2.658986501 | 1.529226896 | -1.129759606 |
| μ [Debye] | 5.740453381 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1108.34169921 | Eh |
| Dispersion correction | -0.0021461 | Eh |
| Final Single Point Energy | -1108.34384531 | Eh |
| CPCM Dielectric | -0.02634979 | Eh |
| Nuclear Repulsion | 1370.1725314 | Eh |
| Zero point vibrational energy | 0.2630689 | Eh |
| <S^2> | 0.769 | (expected value: 0.75) |
| Total enthalpy | -1108.06469352 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.02122088 | Eh |
| Rotational entropy | 0.01564036 | Eh |
| Translational entropy | 0.02017086 | Eh |
| Final entropy | 0.05768655 | Eh |
| Final Gibbs free energy | -1108.12238007 | Eh |
Report data
This HTML file
