GENERAL INFO
| Title: | /Principal_dataset/3c 3c-f-cation_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328864 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H15FN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.647259 |
| S2 | C20 | 1.648299 |
| F3 | C11 | 1.343349 |
| N4 | C23 | 1.440500 |
| N4 | H41 | 1.028071 |
| N4 | H27 | 1.024624 |
| N4 | H28 | 1.064632 |
| N5 | H29 | 1.072041 |
| N5 | H40 | 1.028076 |
| N5 | H30 | 1.025352 |
| N5 | C17 | 1.437004 |
| O6 | C26 | 1.231588 |
| O7 | C16 | 1.231413 |
| C8 | C15 | 1.508857 |
| C8 | H31 | 1.092667 |
| C8 | C12 | 1.518790 |
| C8 | C25 | 1.505490 |
| C9 | C10 | 1.386470 |
| C9 | H32 | 1.083489 |
| C9 | C11 | 1.378077 |
| C10 | C12 | 1.389095 |
| C10 | H33 | 1.083191 |
| C11 | C13 | 1.379991 |
| C12 | C14 | 1.393549 |
| C13 | C14 | 1.385209 |
| C13 | H34 | 1.083407 |
| C14 | H35 | 1.085328 |
| C15 | C16 | 1.447063 |
| C15 | C17 | 1.348506 |
| C16 | N18 | 1.369336 |
| C17 | N19 | 1.352665 |
| N18 | C20 | 1.359021 |
| N18 | H39 | 1.014893 |
| N19 | C20 | 1.361169 |
| N19 | H38 | 1.015527 |
| N21 | C23 | 1.349960 |
| N21 | H37 | 1.015405 |
| N21 | C22 | 1.362810 |
| C22 | N24 | 1.359050 |
| C23 | C25 | 1.349972 |
| N24 | H36 | 1.015303 |
| N24 | C26 | 1.370316 |
| C25 | C26 | 1.443940 |
Solvation input
| CPCM Dielectric | -0.36969447Eh |
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 | -1954.43132944 | Eh |
| Nuclear Repulsion | 2736.17512114 | Eh |
| Electronic Energy | -4690.60645058 | Eh |
| One Electron Energy | -8068.13828058 | Eh |
| Two Electron Energy | 3377.53183000 | Eh |
| Potential Energy | -3903.42276341 | Eh |
| Kinetic Energy | 1948.99143397 | Eh |
| Virial Ratio | 2.00279113 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.54593 | 0.29130 | -0.25463 |
| y | -4.12577 | 1.81331 | -2.31246 |
| z | 1.32743 | -1.27963 | 0.04780 |
| μ [Debye] | 5.91457 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1954.43132944 | Eh |
| Final Single Point Energy | -1954.57352534 | |
| CPCM Dielectric | -0.36969447 | Eh |
| Nuclear Repulsion | 2736.17512114 | Eh |
Report data
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