GENERAL INFO
| Title: | /Principal_dataset/3g 3g-f-anion_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328760 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H9ClN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.756929 |
| S2 | C20 | 1.758664 |
| H3 | C11 | 1.084261 |
| N4 | C23 | 1.382679 |
| N4 | H27 | 1.010274 |
| N4 | H28 | 1.030428 |
| N5 | C17 | 1.378636 |
| N5 | H30 | 1.010727 |
| N5 | H29 | 1.032262 |
| O6 | C26 | 1.265493 |
| O7 | C16 | 1.265535 |
| C8 | C15 | 1.518512 |
| C8 | H31 | 1.093370 |
| C8 | C12 | 1.519138 |
| C8 | C25 | 1.517921 |
| C9 | H32 | 1.084807 |
| C9 | C11 | 1.386136 |
| C9 | C10 | 1.386081 |
| C10 | H33 | 1.080016 |
| C10 | C12 | 1.394810 |
| C11 | C13 | 1.384449 |
| C12 | C14 | 1.398113 |
| C13 | H34 | 1.083577 |
| C13 | C14 | 1.387307 |
| C14 | Cl35 | 1.739750 |
| C15 | C17 | 1.386040 |
| C15 | C16 | 1.431978 |
| C16 | N18 | 1.367301 |
| C17 | N19 | 1.348242 |
| N18 | C20 | 1.334292 |
| N19 | C20 | 1.341451 |
| N21 | C23 | 1.344091 |
| N21 | C22 | 1.343159 |
| C22 | N24 | 1.332977 |
| C23 | C25 | 1.393310 |
| N24 | C26 | 1.368422 |
| C25 | C26 | 1.430812 |
Solvation input
| CPCM Dielectric | -0.87193275Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2311.96370451 | Eh |
| Nuclear Repulsion | 2761.63832228 | Eh |
| Electronic Energy | -5073.60202679 | Eh |
| One Electron Energy | -8768.88707337 | Eh |
| Two Electron Energy | 3695.28504658 | Eh |
| Potential Energy | -4617.16033952 | Eh |
| Kinetic Energy | 2305.19663501 | Eh |
| Virial Ratio | 2.00293557 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.31233 | -6.84149 | 2.47084 |
| y | 3.36216 | -3.43670 | -0.07455 |
| z | 8.25336 | 2.77317 | 11.02653 |
| μ [Debye] | 28.72287 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2311.96370451 | Eh |
| Final Single Point Energy | -2312.03972266 | |
| CPCM Dielectric | -0.87193275 | Eh |
| Nuclear Repulsion | 2761.63832228 | Eh |
Report data
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