GENERAL INFO
| Title: | /Principal_dataset/3c 3c-f_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328845 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H13FN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.665884 |
| S2 | C20 | 1.665679 |
| F3 | C11 | 1.349007 |
| N4 | C23 | 1.326669 |
| N4 | H29 | 1.008146 |
| N4 | H30 | 1.023388 |
| N5 | C17 | 1.331680 |
| N5 | H31 | 1.018085 |
| N5 | H32 | 1.008918 |
| O6 | C26 | 1.242404 |
| O7 | C16 | 1.241556 |
| C8 | C12 | 1.522514 |
| C8 | C15 | 1.511451 |
| C8 | H35 | 1.094848 |
| C8 | C25 | 1.507128 |
| C9 | C10 | 1.389116 |
| C9 | H36 | 1.083763 |
| C9 | C11 | 1.376993 |
| C10 | C12 | 1.389030 |
| C10 | H37 | 1.083411 |
| C11 | C13 | 1.380387 |
| C12 | C14 | 1.393317 |
| C13 | C14 | 1.384424 |
| C13 | H38 | 1.083800 |
| C14 | H39 | 1.084633 |
| C15 | C16 | 1.411851 |
| C15 | C17 | 1.386753 |
| C16 | N18 | 1.392283 |
| C17 | N19 | 1.369697 |
| N18 | H34 | 1.012186 |
| N18 | C20 | 1.343792 |
| N19 | C20 | 1.351919 |
| N19 | H28 | 1.012073 |
| N21 | C23 | 1.371722 |
| N21 | C22 | 1.351514 |
| N21 | H27 | 1.012602 |
| C22 | N24 | 1.345205 |
| C23 | C25 | 1.385853 |
| N24 | C26 | 1.391134 |
| N24 | H33 | 1.012254 |
| C25 | C26 | 1.413294 |
Solvation input
| CPCM Dielectric | -0.06163926Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1953.58910015 | Eh |
| Nuclear Repulsion | 2670.58286412 | Eh |
| Electronic Energy | -4624.17196427 | Eh |
| One Electron Energy | -7990.46575426 | Eh |
| Two Electron Energy | 3366.29379000 | Eh |
| Potential Energy | -3902.07092955 | Eh |
| Kinetic Energy | 1948.48182940 | Eh |
| Virial Ratio | 2.00262115 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.77327 | 0.37040 | -0.40288 |
| y | -3.00257 | 2.20667 | -0.79590 |
| z | 0.88230 | -0.97532 | -0.09302 |
| μ [Debye] | 2.27972 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.58910015 | Eh |
| Final Single Point Energy | -1953.73613725 | |
| CPCM Dielectric | -0.06163926 | Eh |
| Nuclear Repulsion | 2670.58286412 | Eh |
Report data
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