GENERAL INFO
| Title: | /Water-assisted_tautomerism/SP 1TS2_SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328550 |
| 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 | 1.785241 |
| S1 | H27 | 1.344329 |
| S2 | C20 | 1.749914 |
| S2 | H28 | 1.641380 |
| Cl3 | C11 | 1.764630 |
| N4 | H30 | 1.020091 |
| N4 | H29 | 1.007946 |
| N4 | C23 | 1.341462 |
| N5 | C17 | 1.347924 |
| N5 | H31 | 1.008002 |
| N5 | H32 | 1.007416 |
| O6 | C26 | 1.354255 |
| O6 | H41 | 0.970969 |
| O7 | C16 | 1.248984 |
| C8 | C25 | 1.519235 |
| C8 | C12 | 1.528113 |
| C8 | C15 | 1.523678 |
| C8 | H35 | 1.097146 |
| C9 | H36 | 1.085177 |
| C9 | C11 | 1.386063 |
| C9 | C10 | 1.394765 |
| C10 | C12 | 1.392763 |
| C10 | H37 | 1.085947 |
| C11 | C13 | 1.391206 |
| C12 | C14 | 1.398645 |
| C13 | C14 | 1.388100 |
| C13 | H38 | 1.085218 |
| C14 | H39 | 1.087561 |
| C15 | C16 | 1.416810 |
| C15 | C17 | 1.402815 |
| C16 | N18 | 1.407304 |
| C17 | N19 | 1.371672 |
| N18 | H42 | 1.013414 |
| N18 | C20 | 1.352528 |
| N19 | C20 | 1.322563 |
| N21 | C22 | 1.321871 |
| N21 | C23 | 1.360355 |
| C22 | N24 | 1.333888 |
| C23 | C25 | 1.417697 |
| N24 | C26 | 1.339485 |
| C25 | C26 | 1.389355 |
| H28 | O40 | 1.231754 |
| H33 | O40 | 0.971565 |
| H34 | O40 | 1.030134 |
Solvation input
| CPCM Dielectric | -0.04829497Eh |
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 | -2391.67532699 | Eh |
| Nuclear Repulsion | 2963.86037270 | Eh |
| Electronic Energy | -5355.53569969 | Eh |
| One Electron Energy | -9180.14465552 | Eh |
| Two Electron Energy | 3824.60895583 | Eh |
| Potential Energy | -4777.98718394 | Eh |
| Kinetic Energy | 2386.31185695 | Eh |
| Virial Ratio | 2.00224760 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.54113 | 8.35062 | -2.19051 |
| y | -14.15968 | 10.64262 | -3.51706 |
| z | -2.50151 | 2.87916 | 0.37765 |
| μ [Debye] | 10.57542 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2391.67532699 | Eh |
| Final Single Point Energy | -2391.67532699 | |
| CPCM Dielectric | -0.04829497 | Eh |
| Nuclear Repulsion | 2963.8603727 | Eh |
Report data
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