GENERAL INFO
| Title: | /Principal_dataset/3m 3m-f-cation |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328626 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C17H18N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.610827 |
| S2 | C13 | 1.608958 |
| N3 | H30 | 1.007721 |
| N3 | H20 | 1.008638 |
| N3 | C16 | 1.333500 |
| N4 | C10 | 1.350108 |
| N4 | H29 | 1.021600 |
| N4 | H23 | 1.011326 |
| O5 | C19 | 1.308786 |
| O5 | H22 | 0.975914 |
| O6 | C9 | 1.309169 |
| O6 | H21 | 0.964792 |
| C7 | H24 | 1.099919 |
| C7 | C8 | 1.523963 |
| C7 | C18 | 1.518609 |
| C7 | C43 | 1.519614 |
| C8 | C10 | 1.400344 |
| C8 | C9 | 1.392569 |
| C9 | N11 | 1.339175 |
| C10 | N12 | 1.343359 |
| N11 | H28 | 1.014773 |
| N11 | C13 | 1.382561 |
| N12 | C13 | 1.389567 |
| N12 | H27 | 1.013239 |
| N14 | H26 | 1.012914 |
| N14 | C15 | 1.388453 |
| N14 | C16 | 1.346532 |
| C15 | N17 | 1.380634 |
| C16 | C18 | 1.410097 |
| N17 | H25 | 1.014029 |
| N17 | C19 | 1.343990 |
| C18 | C19 | 1.388755 |
| C31 | H38 | 1.085216 |
| C31 | C32 | 1.383748 |
| C31 | C33 | 1.398472 |
| C32 | C36 | 1.386254 |
| C32 | H39 | 1.083012 |
| C33 | C34 | 1.400993 |
| C33 | C37 | 1.447842 |
| C34 | C35 | 1.379378 |
| C34 | H42 | 1.084550 |
| C35 | H41 | 1.083244 |
| C35 | C36 | 1.392490 |
| C36 | H40 | 1.083465 |
| C37 | H44 | 1.091470 |
| C37 | C43 | 1.343548 |
| C43 | H45 | 1.086790 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1932.32539782 | Eh |
| Nuclear Repulsion | 2760.59681369 | Eh |
| Electronic Energy | -4692.92221150 | Eh |
| One Electron Energy | -8086.14627252 | Eh |
| Two Electron Energy | 3393.22406101 | Eh |
| Potential Energy | -3858.59748437 | Eh |
| Kinetic Energy | 1926.27208656 | Eh |
| Virial Ratio | 2.00314250 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.78043 | -9.28526 | 0.49517 |
| y | -1.52394 | 0.69603 | -0.82791 |
| z | 22.15254 | -21.88157 | 0.27098 |
| μ [Debye] | 2.54695 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1932.32539782 | Eh |
| Final Single Point Energy | -1932.42081724 | |
| Nuclear Repulsion | 2760.59681369 | Eh |
Report data
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