GENERAL INFO
| Title: | /Principal_dataset/3i 3i-f_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328700 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H12N6O2S3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.665505 |
| S2 | C19 | 1.665225 |
| H3 | C11 | 1.081054 |
| N4 | H29 | 1.023374 |
| N4 | H28 | 1.008134 |
| N4 | C22 | 1.325789 |
| N5 | C16 | 1.330783 |
| N5 | H30 | 1.018371 |
| N5 | H31 | 1.009023 |
| O6 | C25 | 1.242146 |
| O7 | C15 | 1.240193 |
| C8 | C14 | 1.511960 |
| C8 | C12 | 1.506713 |
| C8 | H34 | 1.094587 |
| C8 | C24 | 1.507521 |
| C9 | C10 | 1.419780 |
| C9 | H35 | 1.083096 |
| C9 | C11 | 1.361153 |
| C10 | H36 | 1.082358 |
| C10 | C12 | 1.363804 |
| C11 | S13 | 1.709597 |
| C12 | S13 | 1.720368 |
| C14 | C15 | 1.413054 |
| C14 | C16 | 1.387793 |
| C15 | N17 | 1.392691 |
| C16 | N18 | 1.368980 |
| N17 | H33 | 1.012296 |
| N17 | C19 | 1.344081 |
| N18 | C19 | 1.352545 |
| N18 | H27 | 1.012185 |
| N20 | C21 | 1.351569 |
| N20 | H26 | 1.012310 |
| N20 | C22 | 1.372103 |
| C21 | N23 | 1.345271 |
| C22 | C24 | 1.386462 |
| N23 | C25 | 1.390857 |
| N23 | H32 | 1.012301 |
| C24 | C25 | 1.413679 |
Solvation input
| CPCM Dielectric | -0.06882024Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2175.19328789 | Eh |
| Nuclear Repulsion | 2556.97579605 | Eh |
| Electronic Energy | -4732.16908394 | Eh |
| One Electron Energy | -8072.15664893 | Eh |
| Two Electron Energy | 3339.98756498 | Eh |
| Potential Energy | -4344.24264644 | Eh |
| Kinetic Energy | 2169.04935854 | Eh |
| Virial Ratio | 2.00283254 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.18955 | -4.10444 | 0.08511 |
| y | 3.59989 | -3.70744 | -0.10755 |
| z | 2.55421 | -2.53127 | 0.02294 |
| μ [Debye] | 0.35347 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2175.19328789 | Eh |
| Final Single Point Energy | -2175.2488896 | |
| CPCM Dielectric | -0.06882024 | Eh |
| Nuclear Repulsion | 2556.97579605 | Eh |
Report data
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