GENERAL INFO
| Title: | /high-field_ESIneg Furosemide_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495194 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C12H10ClN2O5S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.736541 |
| S2 | N9 | 1.642361 |
| S2 | C11 | 1.766317 |
| S2 | O4 | 1.430427 |
| S2 | O5 | 1.430445 |
| O3 | C17 | 1.357583 |
| O3 | C21 | 1.356270 |
| O6 | C18 | 1.236346 |
| O7 | C18 | 1.260167 |
| N8 | C10 | 1.354971 |
| N8 | H25 | 1.035151 |
| N8 | C14 | 1.425508 |
| N9 | H28 | 1.009019 |
| N9 | H29 | 1.009026 |
| C10 | C15 | 1.405779 |
| C10 | C12 | 1.415663 |
| C11 | C16 | 1.393036 |
| C11 | C13 | 1.393171 |
| C12 | C13 | 1.375035 |
| C12 | C18 | 1.543801 |
| C13 | H22 | 1.081577 |
| C14 | H24 | 1.092554 |
| C14 | H23 | 1.097739 |
| C14 | C17 | 1.498607 |
| C15 | C16 | 1.378471 |
| C15 | H26 | 1.080635 |
| C17 | C19 | 1.350825 |
| C19 | C20 | 1.431963 |
| C19 | H27 | 1.076787 |
| C20 | H30 | 1.077364 |
| C20 | C21 | 1.349124 |
| C21 | H31 | 1.076378 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1807.49290131477642 | Eh |
| Nuclear Repulsion | 2002.49736401326390 | Eh |
| Electronic Energy | -3809.99027187095135 | Eh |
| One Electron Energy | -6484.55765286003134 | Eh |
| Two Electron Energy | 2674.56738098907999 | Eh |
| Potential Energy | -3609.89311022147285 | Eh |
| Kinetic Energy | 1802.40020890669666 | Eh |
| Virial Ratio | 2.00282550589093 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.247507470 | -12.650431337 | 1.597076132 |
| y | -4.899116680 | 7.675075829 | 2.775959148 |
| z | 2.452755480 | -2.457862018 | -0.005106538 |
| μ [Debye] | 8.140354609 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1807.49290131 | Eh |
| Dispersion correction | -0.01552778 | Eh |
| Final Single Point Energy | -1807.51544759 | Eh |
| Nuclear Repulsion | 2002.49736401 | Eh |
| Zero point vibrational energy | 0.21903097 | Eh |
| Total enthalpy | -1807.27675689 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02851774 | Eh |
| Rotational entropy | 0.01659802 | Eh |
| Translational entropy | 0.02056102 | Eh |
| Final entropy | 0.06567678 | Eh |
| Final Gibbs free energy | -1807.34243367 | Eh |
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