GENERAL INFO
| Title: | /Water-assisted_tautomerism/SP 1I1_SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328555 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H15ClN6O3S2 |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.783827 |
| S1 | H27 | 1.344362 |
| S2 | C20 | 1.785985 |
| S2 | H28 | 1.344340 |
| Cl3 | C11 | 1.763791 |
| N4 | H30 | 1.011115 |
| N4 | H29 | 1.008173 |
| N4 | C23 | 1.346850 |
| N5 | C17 | 1.353766 |
| N5 | H31 | 1.008009 |
| N5 | H32 | 1.008207 |
| O6 | C26 | 1.351511 |
| O6 | H41 | 0.971016 |
| O7 | C16 | 1.339851 |
| O7 | H34 | 1.001536 |
| C8 | C25 | 1.518788 |
| C8 | C12 | 1.526478 |
| C8 | H35 | 1.097248 |
| C8 | C15 | 1.525326 |
| C9 | H36 | 1.085066 |
| C9 | C11 | 1.386023 |
| C9 | C10 | 1.394879 |
| C10 | H37 | 1.085914 |
| C10 | C12 | 1.391888 |
| C11 | C13 | 1.391387 |
| C12 | C14 | 1.398422 |
| C13 | C14 | 1.387700 |
| C13 | H38 | 1.085153 |
| C14 | H39 | 1.087748 |
| C15 | C17 | 1.415737 |
| C15 | C16 | 1.396115 |
| C16 | N18 | 1.344650 |
| C17 | N19 | 1.356288 |
| N18 | C20 | 1.330465 |
| N19 | C20 | 1.323228 |
| N21 | C22 | 1.322235 |
| N21 | C23 | 1.358466 |
| C22 | N24 | 1.334210 |
| C23 | C25 | 1.415015 |
| N24 | C26 | 1.338234 |
| C25 | C26 | 1.391400 |
| H33 | O40 | 0.966491 |
| O40 | H42 | 0.966688 |
Solvation input
| CPCM Dielectric | -0.04006400Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.1600 |
| Cl | 2.1000 |
| N | 1.8600 |
| O | 1.8240 |
| C | 2.0400 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2391.68338044 | Eh |
| Nuclear Repulsion | 2972.27945582 | Eh |
| Electronic Energy | -5363.96283627 | Eh |
| One Electron Energy | -9197.41467934 | Eh |
| Two Electron Energy | 3833.45184307 | Eh |
| Potential Energy | -4778.03098750 | Eh |
| Kinetic Energy | 2386.34760705 | Eh |
| Virial Ratio | 2.00223596 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.43777 | 5.87743 | -0.56034 |
| y | -4.08559 | 3.98295 | -0.10264 |
| z | -5.94129 | 5.29494 | -0.64635 |
| μ [Debye] | 2.18991 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2391.68338044 | Eh |
| Final Single Point Energy | -2391.68338044 | |
| CPCM Dielectric | -0.040064 | Eh |
| Nuclear Repulsion | 2972.27945582 | Eh |
Report data
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