GENERAL INFO
| Title: | /Principal_dataset/3j 3j-f-anion_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328684 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H8N6O2S3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C20 | 1.751362 |
| S2 | C18 | 1.750931 |
| N3 | H25 | 1.007621 |
| N3 | C21 | 1.370504 |
| N3 | H26 | 1.019260 |
| N4 | H27 | 1.024889 |
| N4 | C15 | 1.361428 |
| N4 | H28 | 1.007191 |
| O5 | C24 | 1.282600 |
| O6 | C14 | 1.285177 |
| C7 | H29 | 1.095953 |
| C7 | C13 | 1.512285 |
| C7 | C23 | 1.517575 |
| C7 | C11 | 1.509328 |
| C8 | C9 | 1.360817 |
| C8 | H30 | 1.081161 |
| C8 | S10 | 1.709380 |
| C9 | C11 | 1.426538 |
| C9 | H31 | 1.083639 |
| S10 | C12 | 1.711972 |
| C11 | C12 | 1.364392 |
| C12 | H32 | 1.080009 |
| C13 | C14 | 1.420053 |
| C13 | C15 | 1.394572 |
| C14 | N16 | 1.358208 |
| C15 | N17 | 1.346283 |
| N16 | C18 | 1.337311 |
| N17 | C18 | 1.341603 |
| N19 | C21 | 1.342825 |
| N19 | C20 | 1.342700 |
| C20 | N22 | 1.336616 |
| C21 | C23 | 1.395315 |
| N22 | C24 | 1.359710 |
| C23 | C24 | 1.419206 |
Solvation input
| CPCM Dielectric | -0.89223823Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| 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 | -2173.23374441 | Eh |
| Nuclear Repulsion | 2428.99935735 | Eh |
| Electronic Energy | -4602.23310176 | Eh |
| One Electron Energy | -7911.54067452 | Eh |
| Two Electron Energy | 3309.30757276 | Eh |
| Potential Energy | -4340.20997236 | Eh |
| Kinetic Energy | 2166.97622794 | Eh |
| Virial Ratio | 2.00288767 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.76119 | -0.59185 | 3.16934 |
| y | -1.42152 | 2.37872 | 0.95721 |
| z | 6.25159 | 1.93110 | 8.18269 |
| μ [Debye] | 22.43666 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2173.23374441 | Eh |
| Final Single Point Energy | -2173.29111078 | |
| CPCM Dielectric | -0.89223823 | Eh |
| Nuclear Repulsion | 2428.99935735 | Eh |
Report data
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