GENERAL INFO
| Title: | /Principal_dataset/3m 3m-f-anion_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328627 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C17H12N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.751609 |
| S2 | C13 | 1.751167 |
| N3 | C16 | 1.369369 |
| N3 | H20 | 1.007342 |
| N3 | H21 | 1.018194 |
| N4 | H22 | 1.022084 |
| N4 | H23 | 1.006866 |
| N4 | C10 | 1.361110 |
| O5 | C19 | 1.283418 |
| O6 | C9 | 1.285276 |
| C7 | C18 | 1.517644 |
| C7 | C37 | 1.500068 |
| C7 | H24 | 1.098941 |
| C7 | C8 | 1.510793 |
| C8 | C9 | 1.418937 |
| C8 | C10 | 1.394986 |
| C9 | N11 | 1.358193 |
| C10 | N12 | 1.346175 |
| N11 | C13 | 1.337485 |
| N12 | C13 | 1.341830 |
| N14 | C16 | 1.342793 |
| N14 | C15 | 1.343235 |
| C15 | N17 | 1.336542 |
| C16 | C18 | 1.394389 |
| N17 | C19 | 1.358861 |
| C18 | C19 | 1.416832 |
| C25 | C26 | 1.386968 |
| C25 | H32 | 1.085898 |
| C25 | C27 | 1.398682 |
| C26 | H33 | 1.085128 |
| C26 | C30 | 1.387429 |
| C27 | C28 | 1.400567 |
| C27 | C31 | 1.461434 |
| C28 | H36 | 1.084457 |
| C28 | C29 | 1.384013 |
| C29 | H35 | 1.085219 |
| C29 | C30 | 1.390911 |
| C30 | H34 | 1.084567 |
| C31 | H38 | 1.087719 |
| C31 | C37 | 1.333708 |
| C37 | H39 | 1.087631 |
Solvation input
| CPCM Dielectric | -0.89591809Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| 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 | -1929.86175817 | Eh |
| Nuclear Repulsion | 2602.89058399 | Eh |
| Electronic Energy | -4532.75234216 | Eh |
| One Electron Energy | -7916.76191675 | Eh |
| Two Electron Energy | 3384.00957459 | Eh |
| Potential Energy | -3853.29638414 | Eh |
| Kinetic Energy | 1923.43462598 | Eh |
| Virial Ratio | 2.00334149 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.97776 | -2.70852 | 3.26924 |
| y | 3.50938 | -1.79516 | 1.71422 |
| z | 23.97434 | -11.81889 | 12.15546 |
| μ [Debye] | 32.29000 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1929.86175817 | Eh |
| Final Single Point Energy | -1929.92428746 | |
| CPCM Dielectric | -0.89591809 | Eh |
| Nuclear Repulsion | 2602.89058399 | Eh |
Report data
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