GENERAL INFO
| Title: | /Principal_dataset/3m 3m-f-anion_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328616 |
| 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 | 1.759795 |
| S2 | C13 | 1.759373 |
| N3 | C16 | 1.372309 |
| N3 | H20 | 1.007928 |
| N3 | H21 | 1.026961 |
| N4 | H23 | 1.007655 |
| N4 | H22 | 1.029667 |
| N4 | C10 | 1.365210 |
| O5 | C19 | 1.267445 |
| O6 | C9 | 1.268536 |
| C7 | C18 | 1.516235 |
| C7 | C37 | 1.500917 |
| C7 | H24 | 1.099879 |
| C7 | C8 | 1.510634 |
| C8 | C9 | 1.428005 |
| C8 | C10 | 1.391528 |
| C9 | N11 | 1.366690 |
| C10 | N12 | 1.349585 |
| N11 | C13 | 1.334209 |
| N12 | C13 | 1.342014 |
| N14 | C16 | 1.346554 |
| N14 | C15 | 1.343061 |
| C15 | N17 | 1.333256 |
| C16 | C18 | 1.390954 |
| N17 | C19 | 1.367752 |
| C18 | C19 | 1.425371 |
| C25 | C26 | 1.386788 |
| C25 | H32 | 1.085880 |
| C25 | C27 | 1.399286 |
| C26 | H33 | 1.085074 |
| C26 | C30 | 1.387443 |
| C27 | C28 | 1.400872 |
| C27 | C31 | 1.460516 |
| C28 | H36 | 1.084477 |
| C28 | C29 | 1.384051 |
| C29 | H35 | 1.085103 |
| C29 | C30 | 1.391132 |
| C30 | H34 | 1.084399 |
| C31 | H38 | 1.087707 |
| C31 | C37 | 1.334512 |
| C37 | H39 | 1.087011 |
Solvation input
| CPCM Dielectric | -0.87196397Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1929.84786157 | Eh |
| Nuclear Repulsion | 2602.89058399 | Eh |
| Electronic Energy | -4532.73844556 | Eh |
| One Electron Energy | -7916.32231411 | Eh |
| Two Electron Energy | 3383.58386855 | Eh |
| Potential Energy | -3853.24367332 | Eh |
| Kinetic Energy | 1923.39581175 | Eh |
| Virial Ratio | 2.00335451 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.95477 | -2.56112 | 3.39365 |
| y | 3.46979 | -1.90392 | 1.56588 |
| z | 24.15867 | -11.50857 | 12.65009 |
| μ [Debye] | 33.52801 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1929.84786157 | Eh |
| Final Single Point Energy | -1929.91253024 | |
| CPCM Dielectric | -0.87196397 | Eh |
| Nuclear Repulsion | 2602.89058399 | Eh |
Report data
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