GENERAL INFO
| Title: | /high-field_ESIneg 2Acrylamido2methyl1propanesulfonicAcid_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495185 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C7H12NO4S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O4 | 1.450189 |
| S1 | O3 | 1.447114 |
| S1 | O2 | 1.469697 |
| S1 | C8 | 1.808395 |
| O5 | C11 | 1.228228 |
| N6 | C11 | 1.340080 |
| N6 | H22 | 1.018947 |
| N6 | C7 | 1.465022 |
| C7 | C8 | 1.540533 |
| C7 | C10 | 1.531617 |
| C7 | C9 | 1.532744 |
| C8 | H15 | 1.091518 |
| C8 | H14 | 1.090056 |
| C9 | H17 | 1.092274 |
| C9 | H18 | 1.088458 |
| C9 | H16 | 1.091508 |
| C10 | H19 | 1.092440 |
| C10 | H20 | 1.088218 |
| C10 | H21 | 1.089756 |
| C11 | C12 | 1.500814 |
| C12 | H23 | 1.084543 |
| C12 | C13 | 1.325424 |
| C13 | H25 | 1.085614 |
| C13 | H24 | 1.083763 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1027.99063511684426 | Eh |
| Nuclear Repulsion | 1033.33125538533181 | Eh |
| Electronic Energy | -2061.32189397396178 | Eh |
| One Electron Energy | -3479.72340849142665 | Eh |
| Two Electron Energy | 1418.40151451746510 | Eh |
| Potential Energy | -2052.75801541513056 | Eh |
| Kinetic Energy | 1024.76738029828630 | Eh |
| Virial Ratio | 2.00314535267274 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.113199688 | 7.263502977 | -1.849696711 |
| y | 6.901059254 | -6.372565159 | 0.528494095 |
| z | 0.728720249 | -0.212336277 | 0.516383972 |
| μ [Debye] | 5.062797346 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1027.99063512 | Eh |
| Dispersion correction | -0.01253336 | Eh |
| Final Single Point Energy | -1028.00979392 | Eh |
| Nuclear Repulsion | 1033.33125539 | Eh |
| Zero point vibrational energy | 0.19843736 | Eh |
| Total enthalpy | -1027.79678951 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01868305 | Eh |
| Rotational entropy | 0.01500547 | Eh |
| Translational entropy | 0.01989641 | Eh |
| Final entropy | 0.05358493 | Eh |
| Final Gibbs free energy | -1027.85037444 | Eh |
Report data
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