GENERAL INFO
| Title: | /high-field_ESIneg Furosemide_C2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495195 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C12H10ClN2O5S |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.736808 |
| S2 | C11 | 1.766221 |
| S2 | O4 | 1.430508 |
| S2 | O5 | 1.430507 |
| S2 | N9 | 1.641492 |
| O3 | C17 | 1.356778 |
| O3 | C21 | 1.355869 |
| O6 | C18 | 1.235155 |
| O7 | C18 | 1.262494 |
| N8 | C10 | 1.348070 |
| N8 | H25 | 1.036068 |
| N8 | C14 | 1.425575 |
| N9 | H28 | 1.008797 |
| N9 | H29 | 1.008773 |
| C10 | C15 | 1.405944 |
| C10 | C12 | 1.417360 |
| C11 | C16 | 1.392540 |
| C11 | C13 | 1.395055 |
| C12 | C18 | 1.543470 |
| C12 | C13 | 1.373571 |
| C13 | H22 | 1.081514 |
| C14 | H24 | 1.099972 |
| C14 | C17 | 1.490132 |
| C14 | H23 | 1.100104 |
| C15 | C16 | 1.379347 |
| C15 | H26 | 1.080933 |
| C17 | C19 | 1.352171 |
| C19 | H27 | 1.078968 |
| C19 | C20 | 1.432496 |
| C20 | H30 | 1.077363 |
| C20 | C21 | 1.348880 |
| C21 | H31 | 1.076323 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1807.49421778160786 | Eh |
| Nuclear Repulsion | 1944.06824249539795 | Eh |
| Electronic Energy | -3751.56245724959490 | Eh |
| One Electron Energy | -6367.38987577148964 | Eh |
| Two Electron Energy | 2615.82741852189474 | Eh |
| Potential Energy | -3609.86354800296704 | Eh |
| Kinetic Energy | 1802.36933022135895 | Eh |
| Virial Ratio | 2.00284341698137 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1807.49421778 | Eh |
| Dispersion correction | -0.01478533 | Eh |
| Final Single Point Energy | -1807.51472289 | Eh |
| Nuclear Repulsion | 1944.0682425 | Eh |
Report data
This HTML file
