GENERAL INFO
| Title: | /Principal_dataset/3o 3o-f-cation_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328559 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H20N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C16 | 1.648724 |
| S2 | C14 | 1.649276 |
| N3 | C17 | 1.441071 |
| N3 | H31 | 1.027725 |
| N3 | H21 | 1.023988 |
| N3 | H22 | 1.063590 |
| N4 | C11 | 1.439027 |
| N4 | H30 | 1.027094 |
| N4 | H24 | 1.025340 |
| N4 | H23 | 1.071370 |
| O5 | C20 | 1.233108 |
| O6 | C10 | 1.232363 |
| C7 | C8 | 1.532972 |
| C7 | C19 | 1.506025 |
| C7 | C9 | 1.507873 |
| C7 | H25 | 1.089452 |
| C8 | H33 | 1.095268 |
| C8 | H32 | 1.090317 |
| C8 | C34 | 1.528346 |
| C9 | C11 | 1.347526 |
| C9 | C10 | 1.448694 |
| C10 | N12 | 1.370356 |
| C11 | N13 | 1.354857 |
| N12 | H29 | 1.014369 |
| N12 | C14 | 1.357896 |
| N13 | H28 | 1.015142 |
| N13 | C14 | 1.359115 |
| N15 | C17 | 1.352482 |
| N15 | H27 | 1.014981 |
| N15 | C16 | 1.360490 |
| C16 | N18 | 1.358789 |
| C17 | C19 | 1.348503 |
| N18 | C20 | 1.371812 |
| N18 | H26 | 1.014592 |
| C19 | C20 | 1.442195 |
| C34 | C37 | 1.521251 |
| C34 | H35 | 1.097880 |
| C34 | C36 | 1.520579 |
| C36 | H41 | 1.093525 |
| C36 | H42 | 1.094906 |
| C36 | H43 | 1.092804 |
| C37 | H39 | 1.092844 |
| C37 | H38 | 1.093261 |
| C37 | H40 | 1.095040 |
Solvation input
| CPCM Dielectric | -0.39296314Eh |
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 | -1780.68454989 | Eh |
| Nuclear Repulsion | 2475.68573616 | Eh |
| Electronic Energy | -4256.37028605 | Eh |
| One Electron Energy | -7309.02916746 | Eh |
| Two Electron Energy | 3052.65888141 | Eh |
| Potential Energy | -3562.06555892 | Eh |
| Kinetic Energy | 1781.38100902 | Eh |
| Virial Ratio | 1.99960903 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.98066 | -2.92972 | 1.05093 |
| y | -2.85138 | 1.83199 | -1.01940 |
| z | 31.22193 | -29.04625 | 2.17568 |
| μ [Debye] | 6.66572 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.68454989 | Eh |
| Final Single Point Energy | -1781.6292493 | |
| CPCM Dielectric | -0.39296314 | Eh |
| Nuclear Repulsion | 2475.68573616 | Eh |
Report data
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