GENERAL INFO
| Title: | /Principal_dataset/3j 3j-f-cation_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328693 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H14N6O2S3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C20 | 1.647472 |
| S2 | C18 | 1.648095 |
| N3 | H25 | 1.023995 |
| N3 | C21 | 1.440431 |
| N3 | H37 | 1.028002 |
| N3 | H26 | 1.064515 |
| N4 | H27 | 1.070396 |
| N4 | H36 | 1.028063 |
| N4 | H28 | 1.025226 |
| N4 | C15 | 1.436754 |
| O5 | C24 | 1.232254 |
| O6 | C14 | 1.232143 |
| C7 | H29 | 1.092865 |
| C7 | C13 | 1.507294 |
| C7 | C11 | 1.510773 |
| C7 | C23 | 1.505010 |
| C8 | C9 | 1.362179 |
| C8 | H30 | 1.080485 |
| C8 | S10 | 1.702948 |
| C9 | C11 | 1.420103 |
| C9 | H31 | 1.082335 |
| S10 | C12 | 1.703123 |
| C11 | C12 | 1.368485 |
| C12 | H38 | 1.081891 |
| C13 | C14 | 1.446358 |
| C13 | C15 | 1.348250 |
| C14 | N16 | 1.369898 |
| C15 | N17 | 1.353176 |
| N16 | H35 | 1.014515 |
| N16 | C18 | 1.358587 |
| N17 | H34 | 1.015325 |
| N17 | C18 | 1.360534 |
| N19 | C20 | 1.362152 |
| N19 | H33 | 1.015231 |
| N19 | C21 | 1.350923 |
| C20 | N22 | 1.359250 |
| C21 | C23 | 1.348614 |
| N22 | H32 | 1.014800 |
| N22 | C24 | 1.370944 |
| C23 | C24 | 1.442092 |
Solvation input
| CPCM Dielectric | -0.38103551Eh |
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 | -2175.94460015 | Eh |
| Nuclear Repulsion | 2599.26653635 | Eh |
| Electronic Energy | -4775.21113650 | Eh |
| One Electron Energy | -8104.15063992 | Eh |
| Two Electron Energy | 3328.93950342 | Eh |
| Potential Energy | -4345.52775194 | Eh |
| Kinetic Energy | 2169.58315179 | Eh |
| Virial Ratio | 2.00293211 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.78278 | -2.44481 | 0.33797 |
| y | -2.70865 | 0.78884 | -1.91981 |
| z | 4.53783 | -3.48895 | 1.04888 |
| μ [Debye] | 5.62654 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2175.94460015 | Eh |
| Final Single Point Energy | -2176.08170698 | |
| CPCM Dielectric | -0.38103551 | Eh |
| Nuclear Repulsion | 2599.26653635 | Eh |
Report data
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