GENERAL INFO
| Title: | /Principal_dataset/3e 3e-f-anion_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328816 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C16H12N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.751086 |
| S2 | C20 | 1.751084 |
| C3 | H38 | 1.094549 |
| C3 | H36 | 1.094503 |
| C3 | H37 | 1.091955 |
| C3 | C11 | 1.497562 |
| N4 | H27 | 1.007751 |
| N4 | H28 | 1.019676 |
| N4 | C23 | 1.371343 |
| N5 | H29 | 1.026013 |
| N5 | C17 | 1.362350 |
| N5 | H30 | 1.007571 |
| O6 | C26 | 1.282615 |
| O7 | C16 | 1.285368 |
| C8 | H31 | 1.095798 |
| C8 | C15 | 1.512436 |
| C8 | C25 | 1.518068 |
| C8 | C12 | 1.519179 |
| C9 | C11 | 1.395777 |
| C9 | C10 | 1.383193 |
| C9 | H32 | 1.086818 |
| C10 | H33 | 1.085699 |
| C10 | C12 | 1.395905 |
| C11 | C13 | 1.388884 |
| C12 | C14 | 1.388226 |
| C13 | C14 | 1.391285 |
| C13 | H34 | 1.086468 |
| C14 | H35 | 1.084291 |
| C15 | C16 | 1.420351 |
| C15 | C17 | 1.394388 |
| C16 | N18 | 1.358199 |
| C17 | N19 | 1.346243 |
| N18 | C20 | 1.337154 |
| N19 | C20 | 1.341636 |
| N21 | C22 | 1.342639 |
| N21 | C23 | 1.343139 |
| C22 | N24 | 1.335926 |
| C23 | C25 | 1.395067 |
| N24 | C26 | 1.359390 |
| C25 | C26 | 1.419360 |
Solvation input
| CPCM Dielectric | -0.90110331Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| C | 1.8500 |
| N | 1.8900 |
| O | 1.5200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1891.78873570 | Eh |
| Nuclear Repulsion | 2550.00845649 | Eh |
| Electronic Energy | -4441.79719219 | Eh |
| One Electron Energy | -7760.24196149 | Eh |
| Two Electron Energy | 3318.44476930 | Eh |
| Potential Energy | -3777.76113671 | Eh |
| Kinetic Energy | 1885.97240100 | Eh |
| Virial Ratio | 2.00308400 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.09014 | -5.50234 | 3.58780 |
| y | 3.19938 | -2.42194 | 0.77744 |
| z | 25.96519 | -16.00370 | 9.96149 |
| μ [Debye] | 26.98476 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1891.7887357 | Eh |
| Final Single Point Energy | -1891.86840378 | |
| CPCM Dielectric | -0.90110331 | Eh |
| Nuclear Repulsion | 2550.00845649 | Eh |
Report data
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