GENERAL INFO
| Title: | Carbosulfan_CONF1566_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/310265 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H32N2O3S |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N6 | 1.714358 |
| S1 | N5 | 1.664775 |
| O2 | C7 | 1.449794 |
| O2 | C10 | 1.339422 |
| O3 | C14 | 1.371857 |
| O3 | C23 | 1.348791 |
| O4 | C23 | 1.199277 |
| N5 | C18 | 1.458440 |
| N5 | C17 | 1.458170 |
| N6 | C26 | 1.455236 |
| N6 | C23 | 1.369178 |
| C7 | C8 | 1.547598 |
| C7 | C11 | 1.521803 |
| C7 | C12 | 1.514580 |
| C8 | C9 | 1.499122 |
| C8 | H28 | 1.094723 |
| C8 | H27 | 1.091311 |
| C9 | C10 | 1.385462 |
| C9 | C13 | 1.380775 |
| C10 | C14 | 1.382535 |
| C11 | H31 | 1.090945 |
| C11 | H29 | 1.090925 |
| C11 | H30 | 1.089901 |
| C12 | H34 | 1.090444 |
| C12 | H32 | 1.090288 |
| C12 | H33 | 1.090163 |
| C13 | C15 | 1.391362 |
| C13 | H35 | 1.082410 |
| C14 | C16 | 1.385252 |
| C15 | C16 | 1.388581 |
| C15 | H36 | 1.081188 |
| C16 | H37 | 1.082496 |
| C17 | C19 | 1.520631 |
| C17 | H38 | 1.099107 |
| C17 | H39 | 1.093903 |
| C18 | C20 | 1.519128 |
| C18 | H41 | 1.099116 |
| C18 | H40 | 1.093966 |
| C19 | C21 | 1.522368 |
| C19 | H42 | 1.094542 |
| C19 | H43 | 1.093031 |
| C20 | C22 | 1.524261 |
| C20 | H44 | 1.093781 |
| C20 | H45 | 1.090545 |
| C21 | C24 | 1.521324 |
| C21 | H46 | 1.094533 |
| C21 | H47 | 1.091599 |
| C22 | C25 | 1.521668 |
| C22 | H48 | 1.094768 |
| C22 | H49 | 1.094276 |
| C24 | H52 | 1.091405 |
| C24 | H51 | 1.091275 |
| C24 | H50 | 1.090032 |
| C25 | H53 | 1.091078 |
| C25 | H55 | 1.091008 |
| C25 | H54 | 1.090125 |
| C26 | H57 | 1.091004 |
| C26 | H56 | 1.088977 |
| C26 | H58 | 1.086162 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90092184 | Eh |
| Nuclear Repulsion | 2714.45754640 | Eh |
| Electronic Energy | -4229.35846824 | Eh |
| One Electron Energy | -7467.05729378 | Eh |
| Two Electron Energy | 3237.69882554 | Eh |
| Potential Energy | -3024.05740263 | Eh |
| Kinetic Energy | 1509.15648079 | Eh |
| Virial Ratio | 2.00380639 | |
| Dispersion correction | -0.030816279 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.85847 | 16.90218 | 0.04371 |
| y | 12.44904 | -12.35155 | 0.09749 |
| z | 1.55597 | -1.50776 | 0.04821 |
| μ [Debye] | 0.29793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90092184 | Eh |
| Nuclear Repulsion | 2714.4575464 | Eh |
| Dispersion correction | -0.030816279 | Eh |
Report data
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