GENERAL INFO
| Title: | /Principal_dataset/3o 3o-f-anion_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328568 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H14N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C16 | 1.749295 |
| S2 | C14 | 1.749261 |
| N3 | H21 | 1.007378 |
| N3 | C17 | 1.367651 |
| N3 | H22 | 1.023781 |
| N4 | C11 | 1.371999 |
| N4 | H23 | 1.019884 |
| N4 | H24 | 1.007236 |
| O5 | C20 | 1.288114 |
| O6 | C10 | 1.286271 |
| C7 | C8 | 1.538944 |
| C7 | H25 | 1.091463 |
| C7 | C9 | 1.521559 |
| C7 | C19 | 1.517469 |
| C8 | H26 | 1.091055 |
| C8 | H28 | 1.095246 |
| C8 | C27 | 1.532904 |
| C9 | C11 | 1.395573 |
| C9 | C10 | 1.418189 |
| C10 | N12 | 1.361033 |
| C11 | N13 | 1.344204 |
| N12 | C14 | 1.336306 |
| N13 | C14 | 1.342324 |
| N15 | C16 | 1.341196 |
| N15 | C17 | 1.346870 |
| C16 | N18 | 1.338476 |
| C17 | C19 | 1.391568 |
| N18 | C20 | 1.358743 |
| C19 | C20 | 1.418685 |
| C27 | H31 | 1.098296 |
| C27 | C29 | 1.522365 |
| C27 | C30 | 1.522173 |
| C29 | H34 | 1.094043 |
| C29 | H33 | 1.094568 |
| C29 | H32 | 1.092489 |
| C30 | H35 | 1.094074 |
| C30 | H37 | 1.093992 |
| C30 | H36 | 1.094246 |
Solvation input
| CPCM Dielectric | -0.92878646Eh |
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 | -1778.75227174 | Eh |
| Nuclear Repulsion | 2242.97694376 | Eh |
| Electronic Energy | -4021.72921550 | Eh |
| One Electron Energy | -6992.08085885 | Eh |
| Two Electron Energy | 2970.35164335 | Eh |
| Potential Energy | -3552.09079986 | Eh |
| Kinetic Energy | 1773.33852812 | Eh |
| Virial Ratio | 2.00305285 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.08425 | -11.07686 | 3.00739 |
| y | 16.43990 | -11.97942 | 4.46048 |
| z | 21.82657 | -16.47053 | 5.35605 |
| μ [Debye] | 19.29550 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1778.75227174 | Eh |
| Final Single Point Energy | -1778.8472913 | |
| CPCM Dielectric | -0.92878646 | Eh |
| Nuclear Repulsion | 2242.97694376 | Eh |
Report data
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