GENERAL INFO
| Title: | /Principal_dataset/3k 3k-f-anion_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328664 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H8N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.747324 |
| S2 | C19 | 1.746161 |
| H3 | C11 | 1.078385 |
| N4 | H26 | 1.008096 |
| N4 | C22 | 1.373370 |
| N4 | H27 | 1.023477 |
| N5 | H28 | 1.028989 |
| N5 | C16 | 1.367727 |
| N5 | H29 | 1.008426 |
| O6 | C25 | 1.281262 |
| O7 | C15 | 1.285997 |
| C8 | C14 | 1.516108 |
| C8 | H30 | 1.096124 |
| C8 | C24 | 1.517097 |
| C8 | C12 | 1.495662 |
| C9 | C10 | 1.429350 |
| C9 | H31 | 1.079629 |
| C9 | C11 | 1.351043 |
| C10 | H32 | 1.078119 |
| C10 | C12 | 1.356473 |
| C11 | O13 | 1.361491 |
| C12 | O13 | 1.365502 |
| C14 | C15 | 1.418680 |
| C14 | C16 | 1.391577 |
| C15 | N17 | 1.358317 |
| C16 | N18 | 1.344971 |
| N17 | C19 | 1.338684 |
| N18 | C19 | 1.342617 |
| N20 | C21 | 1.343437 |
| N20 | C22 | 1.342767 |
| C21 | N23 | 1.336913 |
| C22 | C24 | 1.394787 |
| N23 | C25 | 1.360037 |
| C24 | C25 | 1.420878 |
Solvation input
| CPCM Dielectric | -0.92901660Eh |
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 | -1850.24732784 | Eh |
| Nuclear Repulsion | 2264.98664365 | Eh |
| Electronic Energy | -4115.23397148 | Eh |
| One Electron Energy | -7135.46183513 | Eh |
| Two Electron Energy | 3020.22786365 | Eh |
| Potential Energy | -3693.73736355 | Eh |
| Kinetic Energy | 1843.49003571 | Eh |
| Virial Ratio | 2.00366549 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.30027 | -2.33081 | 2.96946 |
| y | 0.50657 | -0.00758 | 0.49899 |
| z | 10.20107 | -3.12151 | 7.07956 |
| μ [Debye] | 19.55481 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1850.24732784 | Eh |
| Final Single Point Energy | -1850.39909427 | |
| CPCM Dielectric | -0.9290166 | Eh |
| Nuclear Repulsion | 2264.98664365 | Eh |
Report data
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