GENERAL INFO
| Title: | /PFHpS/PathwayACD/Product PathwayACD_Product |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471974 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Lemmens, Shannon |
| Formula: | C7F15O3S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B3LYP Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F9 | 1.353550 |
| C1 | C23 | 1.562264 |
| C1 | C2 | 1.564738 |
| C1 | F8 | 1.342026 |
| C2 | C3 | 1.569879 |
| C2 | F11 | 1.333079 |
| C2 | F10 | 1.358848 |
| C3 | C4 | 1.504327 |
| C3 | F12 | 1.345541 |
| C3 | F13 | 1.375326 |
| C4 | C5 | 1.327556 |
| C4 | F15 | 1.339965 |
| C5 | C6 | 1.519425 |
| C5 | F17 | 1.325522 |
| C6 | F18 | 1.331377 |
| C6 | F19 | 1.325658 |
| C6 | F16 | 1.370052 |
| S7 | O22 | 1.452805 |
| S7 | F14 | 1.649310 |
| S7 | O21 | 1.441674 |
| S7 | O20 | 1.446097 |
| C23 | F24 | 1.332695 |
| C23 | F26 | 1.341239 |
| C23 | F25 | 1.336400 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2388.36636867626066 | Eh |
| Nuclear Repulsion | 3334.76097118603911 | Eh |
| Electronic Energy | -5723.12733349348218 | Eh |
| One Electron Energy | -9988.17533541429839 | Eh |
| Two Electron Energy | 4265.04800192081620 | Eh |
| Potential Energy | -4769.43409794513900 | Eh |
| Kinetic Energy | 2381.06772926887879 | Eh |
| Virial Ratio | 2.00306528004965 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.067547704 | -2.942300226 | -0.874752522 |
| y | 9.509485264 | -13.882014837 | -4.372529573 |
| z | -0.632210553 | 1.180266420 | 0.548055867 |
| μ [Debye] | 11.419597764 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2388.36636868 | Eh |
| Dispersion correction | -0.04988228 | Eh |
| Final Single Point Energy | -2388.41625103 | Eh |
| Nuclear Repulsion | 3334.76097119 | Eh |
| Zero point vibrational energy | 0.09863513 | Eh |
| Total enthalpy | -2388.29123499 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04130373 | Eh |
| Rotational entropy | 0.01686978 | Eh |
| Translational entropy | 0.0209986 | Eh |
| Final entropy | 0.07917211 | Eh |
| Final Gibbs free energy | -2388.3704071 | Eh |
Report data
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