GENERAL INFO
| Title: | /Water-assisted_tautomerism/SP 1TS1_SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328551 |
| 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 | 1.784672 |
| S1 | H27 | 1.344330 |
| S2 | C20 | 1.781349 |
| S2 | H28 | 1.344372 |
| Cl3 | C11 | 1.764347 |
| N4 | H30 | 1.015683 |
| N4 | H29 | 1.007891 |
| N4 | C23 | 1.342992 |
| N5 | C17 | 1.348953 |
| N5 | H31 | 1.007698 |
| N5 | H32 | 1.007736 |
| O6 | C26 | 1.353020 |
| O6 | H41 | 0.971018 |
| O7 | C16 | 1.302284 |
| O7 | H34 | 1.292571 |
| C8 | C25 | 1.518679 |
| C8 | C12 | 1.527197 |
| C8 | H35 | 1.097322 |
| C8 | C15 | 1.523908 |
| C9 | H36 | 1.085164 |
| C9 | C11 | 1.386043 |
| C9 | C10 | 1.394874 |
| C10 | C12 | 1.392359 |
| C10 | H37 | 1.085934 |
| C11 | C13 | 1.391370 |
| C12 | C14 | 1.398542 |
| C13 | C14 | 1.387901 |
| C13 | H38 | 1.085202 |
| C14 | H39 | 1.087681 |
| C15 | C17 | 1.412207 |
| C15 | C16 | 1.401839 |
| C16 | N18 | 1.377175 |
| C17 | N19 | 1.364132 |
| N18 | H42 | 1.363333 |
| N18 | C20 | 1.333210 |
| N19 | C20 | 1.314881 |
| N21 | C22 | 1.321958 |
| N21 | C23 | 1.359691 |
| C22 | N24 | 1.334061 |
| C23 | C25 | 1.416780 |
| N24 | C26 | 1.338990 |
| C25 | C26 | 1.390194 |
| H33 | O40 | 0.968878 |
| H34 | O40 | 1.156199 |
| O40 | H42 | 1.158929 |
Solvation input
| CPCM Dielectric | -0.03639247Eh |
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 | -2391.66304782 | Eh |
| Nuclear Repulsion | 2990.66586974 | Eh |
| Electronic Energy | -5382.32891756 | Eh |
| One Electron Energy | -9233.83319113 | Eh |
| Two Electron Energy | 3851.50427356 | Eh |
| Potential Energy | -4777.97994201 | Eh |
| Kinetic Energy | 2386.31689419 | Eh |
| Virial Ratio | 2.00224034 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.10777 | 5.71452 | -1.39325 |
| y | -5.69085 | 4.60053 | -1.09032 |
| z | -5.78848 | 5.16308 | -0.62539 |
| μ [Debye] | 4.76955 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2391.66304782 | Eh |
| Final Single Point Energy | -2391.66304782 | |
| CPCM Dielectric | -0.03639247 | Eh |
| Nuclear Repulsion | 2990.66586974 | Eh |
Report data
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