GENERAL INFO
| Title: | /Other_optimizations 3a-f-cation_dmso_r2SCAN-3c_SMD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328539 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H15ClN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( r2SCAN-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.662297 |
| S2 | C20 | 1.663631 |
| Cl3 | C11 | 1.758564 |
| N4 | C23 | 1.453087 |
| N4 | H41 | 1.030472 |
| N4 | H27 | 1.027371 |
| N4 | H28 | 1.060724 |
| N5 | H29 | 1.069993 |
| N5 | H40 | 1.030760 |
| N5 | H30 | 1.028033 |
| N5 | C17 | 1.449617 |
| O6 | C26 | 1.239215 |
| O7 | C16 | 1.239158 |
| C8 | C15 | 1.518233 |
| C8 | H31 | 1.096042 |
| C8 | C12 | 1.526813 |
| C8 | C25 | 1.513245 |
| C9 | C10 | 1.391864 |
| C9 | H32 | 1.085028 |
| C9 | C11 | 1.387378 |
| C10 | H33 | 1.085685 |
| C10 | C12 | 1.393387 |
| C11 | C13 | 1.389490 |
| C12 | C14 | 1.398738 |
| C13 | C14 | 1.389431 |
| C13 | H34 | 1.084955 |
| C14 | H35 | 1.087814 |
| C15 | C16 | 1.451779 |
| C15 | C17 | 1.356032 |
| C16 | N18 | 1.381918 |
| C17 | N19 | 1.359182 |
| N18 | C20 | 1.368814 |
| N18 | H39 | 1.016832 |
| N19 | C20 | 1.372763 |
| N19 | H38 | 1.017990 |
| N21 | C23 | 1.356381 |
| N21 | H37 | 1.017951 |
| N21 | C22 | 1.374603 |
| C22 | N24 | 1.368919 |
| C23 | C25 | 1.357291 |
| N24 | H36 | 1.016941 |
| N24 | C26 | 1.382407 |
| C25 | C26 | 1.447918 |
Solvation input
| CPCM Dielectric | -0.37364782Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| Cl | 2.3800 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2315.73646389 | Eh |
| Nuclear Repulsion | 2832.17040253 | Eh |
| Electronic Energy | -5147.90686642 | Eh |
| One Electron Energy | -8755.48009295 | Eh |
| Two Electron Energy | 3607.57322653 | Eh |
| Potential Energy | -4623.29080923 | Eh |
| Kinetic Energy | 2307.55434533 | Eh |
| Virial Ratio | 2.00354580 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.69495 | 2.09887 | -0.59608 |
| y | -5.91437 | 3.22673 | -2.68764 |
| z | -4.28564 | 3.44280 | -0.84285 |
| μ [Debye] | 7.31804 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2315.73646389 | Eh |
| Final Single Point Energy | -2315.71960977 | |
| CPCM Dielectric | -0.37364782 | Eh |
| Nuclear Repulsion | 2832.17040253 | Eh |
Report data
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