GENERAL INFO
| Title: | /Principal_dataset/3i 3i-f-cation_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328712 |
| 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 | C21 | 1.646574 |
| S2 | C19 | 1.647348 |
| H3 | C11 | 1.080478 |
| N4 | H26 | 1.024425 |
| N4 | H27 | 1.061689 |
| N4 | H38 | 1.028171 |
| N4 | C22 | 1.441223 |
| N5 | H28 | 1.074162 |
| N5 | H37 | 1.027628 |
| N5 | H29 | 1.025110 |
| N5 | C16 | 1.436441 |
| O6 | C25 | 1.232061 |
| O7 | C15 | 1.231003 |
| C8 | H30 | 1.092548 |
| C8 | C14 | 1.509147 |
| C8 | C24 | 1.505015 |
| C8 | C12 | 1.503220 |
| C9 | C11 | 1.359499 |
| C9 | H31 | 1.082090 |
| C9 | C10 | 1.418672 |
| C10 | H32 | 1.082096 |
| C10 | C12 | 1.362572 |
| C11 | S13 | 1.709799 |
| C12 | S13 | 1.724453 |
| C14 | C15 | 1.446193 |
| C14 | C16 | 1.348145 |
| C15 | N17 | 1.370279 |
| C16 | N18 | 1.351907 |
| N17 | H36 | 1.014505 |
| N17 | C19 | 1.359259 |
| N18 | H35 | 1.015381 |
| N18 | C19 | 1.361951 |
| N20 | C21 | 1.363041 |
| N20 | H34 | 1.015253 |
| N20 | C22 | 1.349708 |
| C21 | N23 | 1.358912 |
| C22 | C24 | 1.349534 |
| N23 | H33 | 1.014928 |
| N23 | C25 | 1.370923 |
| C24 | C25 | 1.442838 |
Solvation input
| CPCM Dielectric | -0.38266955Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -2175.95792508 | Eh |
| Nuclear Repulsion | 2594.70287900 | Eh |
| Electronic Energy | -4770.66080408 | Eh |
| One Electron Energy | -8095.04999704 | Eh |
| Two Electron Energy | 3324.38919296 | Eh |
| Potential Energy | -4344.67361554 | Eh |
| Kinetic Energy | 2168.71569046 | Eh |
| Virial Ratio | 2.00333941 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.55100 | -4.46106 | 1.08993 |
| y | -0.93828 | -0.83493 | -1.77320 |
| z | 7.22954 | -5.72355 | 1.50599 |
| μ [Debye] | 6.53011 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2175.95792508 | Eh |
| Final Single Point Energy | -2176.07776052 | |
| CPCM Dielectric | -0.38266955 | Eh |
| Nuclear Repulsion | 2594.702879 | Eh |
Report data
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