GENERAL INFO
| Title: | /Principal_dataset/3m 3m-f-cation_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328606 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C17H18N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.648275 |
| S2 | C13 | 1.649098 |
| N3 | H21 | 1.064131 |
| N3 | H20 | 1.023873 |
| N3 | C16 | 1.440169 |
| N3 | H30 | 1.027547 |
| N4 | H29 | 1.028544 |
| N4 | H23 | 1.024313 |
| N4 | C10 | 1.438207 |
| N4 | H22 | 1.061890 |
| O5 | C19 | 1.231048 |
| O6 | C9 | 1.232246 |
| C7 | H24 | 1.091877 |
| C7 | C8 | 1.510143 |
| C7 | C18 | 1.505169 |
| C7 | C43 | 1.509593 |
| C8 | C10 | 1.346419 |
| C8 | C9 | 1.443938 |
| C9 | N11 | 1.370879 |
| C10 | N12 | 1.352920 |
| N11 | H28 | 1.014460 |
| N11 | C13 | 1.359096 |
| N12 | H27 | 1.014540 |
| N12 | C13 | 1.360207 |
| N14 | H26 | 1.015319 |
| N14 | C16 | 1.351814 |
| N14 | C15 | 1.361361 |
| C15 | N17 | 1.358656 |
| C16 | C18 | 1.347727 |
| N17 | H25 | 1.014577 |
| N17 | C19 | 1.372868 |
| C18 | C19 | 1.443332 |
| C31 | C33 | 1.396378 |
| C31 | C32 | 1.386466 |
| C31 | H38 | 1.085147 |
| C32 | H39 | 1.084107 |
| C32 | C36 | 1.387012 |
| C33 | C34 | 1.398636 |
| C33 | C37 | 1.460041 |
| C34 | C35 | 1.383365 |
| C34 | H42 | 1.084015 |
| C35 | H41 | 1.084308 |
| C35 | C36 | 1.391012 |
| C36 | H40 | 1.084018 |
| C37 | H44 | 1.088854 |
| C37 | C43 | 1.332621 |
| C43 | H45 | 1.084210 |
Solvation input
| CPCM Dielectric | -0.39460959Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1932.58907108 | Eh |
| Nuclear Repulsion | 2721.00394169 | Eh |
| Electronic Energy | -4653.59301277 | Eh |
| One Electron Energy | -8002.89308107 | Eh |
| Two Electron Energy | 3349.30006830 | Eh |
| Potential Energy | -3857.54887554 | Eh |
| Kinetic Energy | 1924.95980446 | Eh |
| Virial Ratio | 2.00396334 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.99336 | -6.88198 | 0.11138 |
| y | -1.30047 | -0.90111 | -2.20158 |
| z | 20.22819 | -20.57159 | -0.34340 |
| μ [Debye] | 5.67071 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1932.58907108 | Eh |
| Final Single Point Energy | -1932.71138786 | |
| CPCM Dielectric | -0.39460959 | Eh |
| Nuclear Repulsion | 2721.00394169 | Eh |
Report data
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