GENERAL INFO
| Title: | /Other_optimizations 3a-f-cation_dmso_r2SCAN-3c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328540 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H15ClN6O2S2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2SCAN-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.661312 |
| S2 | C20 | 1.662835 |
| Cl3 | C11 | 1.756660 |
| N4 | C23 | 1.454794 |
| N4 | H41 | 1.027832 |
| N4 | H27 | 1.025115 |
| N4 | H28 | 1.061010 |
| N5 | H29 | 1.069837 |
| N5 | H40 | 1.028637 |
| N5 | H30 | 1.025172 |
| N5 | C17 | 1.450924 |
| O6 | C26 | 1.237747 |
| O7 | C16 | 1.237518 |
| C8 | C15 | 1.518525 |
| C8 | H31 | 1.096236 |
| C8 | C25 | 1.513978 |
| C8 | C12 | 1.527362 |
| C9 | C10 | 1.391694 |
| C9 | H32 | 1.084812 |
| C9 | C11 | 1.387973 |
| C10 | H33 | 1.085522 |
| C10 | C12 | 1.393521 |
| C11 | C13 | 1.389720 |
| C12 | C14 | 1.398581 |
| C13 | C14 | 1.389983 |
| C13 | H34 | 1.084814 |
| C14 | H35 | 1.088225 |
| C15 | C16 | 1.452951 |
| C15 | C17 | 1.356012 |
| C16 | N18 | 1.381757 |
| C17 | N19 | 1.360184 |
| N18 | C20 | 1.368273 |
| N18 | H39 | 1.015914 |
| N19 | C20 | 1.374329 |
| N19 | H38 | 1.015670 |
| N21 | C23 | 1.357740 |
| N21 | H37 | 1.016563 |
| N21 | C22 | 1.375899 |
| C22 | N24 | 1.368280 |
| C23 | C25 | 1.357653 |
| N24 | H36 | 1.016092 |
| N24 | C26 | 1.382472 |
| C25 | C26 | 1.449374 |
Solvation input
| CPCM Dielectric | -0.37864964Eh |
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 | -2315.58049399 | Eh |
| Nuclear Repulsion | 2822.94528843 | Eh |
| Electronic Energy | -5138.52578242 | Eh |
| One Electron Energy | -8736.13958116 | Eh |
| Two Electron Energy | 3597.61379874 | Eh |
| Potential Energy | -4623.74489747 | Eh |
| Kinetic Energy | 2308.16440348 | Eh |
| Virial Ratio | 2.00321298 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.79444 | 2.17307 | -0.62137 |
| y | -5.86553 | 3.23228 | -2.63324 |
| z | -4.43771 | 3.47707 | -0.96064 |
| μ [Debye] | 7.29761 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2315.58049399 | Eh |
| Final Single Point Energy | -2315.70194522 | |
| CPCM Dielectric | -0.37864964 | Eh |
| Nuclear Repulsion | 2822.94528843 | Eh |
| Zero point vibrational energy | 0.30971539 | Eh |
| Total enthalpy | -2315.36857881 | Eh |
| Final Gibbs free energy | -2315.4415072 | Eh |
Report data
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