GENERAL INFO
| Title: | /Principal_dataset/3g 3g-f-anion_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328770 |
| 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 | 1.748933 |
| S2 | C20 | 1.750411 |
| H3 | C11 | 1.084329 |
| N4 | C23 | 1.382911 |
| N4 | H27 | 1.010221 |
| N4 | H28 | 1.021776 |
| N5 | H29 | 1.023876 |
| N5 | H30 | 1.010536 |
| N5 | C17 | 1.378026 |
| O6 | C26 | 1.279275 |
| O7 | C16 | 1.281527 |
| C8 | C15 | 1.518699 |
| C8 | H31 | 1.092880 |
| C8 | C12 | 1.519147 |
| C8 | C25 | 1.515702 |
| C9 | H32 | 1.084705 |
| C9 | C11 | 1.385852 |
| C9 | C10 | 1.386192 |
| C10 | H33 | 1.080902 |
| C10 | C12 | 1.393684 |
| C11 | C13 | 1.384814 |
| C12 | C14 | 1.397647 |
| C13 | H34 | 1.083641 |
| C13 | C14 | 1.386559 |
| C14 | Cl35 | 1.739782 |
| C15 | C17 | 1.389019 |
| C15 | C16 | 1.423531 |
| C16 | N18 | 1.356991 |
| C17 | N19 | 1.344972 |
| N18 | C20 | 1.337347 |
| N19 | C20 | 1.341108 |
| N21 | C23 | 1.341257 |
| N21 | C22 | 1.343472 |
| C22 | N24 | 1.335921 |
| C23 | C25 | 1.394194 |
| N24 | C26 | 1.359108 |
| C25 | C26 | 1.422702 |
Solvation input
| CPCM Dielectric | -0.89752589Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2311.98482883 | Eh |
| Nuclear Repulsion | 2764.51967846 | Eh |
| Electronic Energy | -5076.50450729 | Eh |
| One Electron Energy | -8775.47574993 | Eh |
| Two Electron Energy | 3698.97124264 | Eh |
| Potential Energy | -4617.35341414 | Eh |
| Kinetic Energy | 2305.36858531 | Eh |
| Virial Ratio | 2.00286993 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.70519 | -7.08278 | 2.62241 |
| y | 2.81038 | -2.84191 | -0.03153 |
| z | 8.62851 | 2.64155 | 11.27006 |
| μ [Debye] | 29.41160 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2311.98482883 | Eh |
| Final Single Point Energy | -2312.05007609 | |
| CPCM Dielectric | -0.89752589 | Eh |
| Nuclear Repulsion | 2764.51967846 | Eh |
Report data
This HTML file
