GENERAL INFO
| Title: | /optimization_TS tsopt_I2na_to_I3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492719 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Narayanan S J, Jishnu: Major, Dan Thomas |
| Formula: | C20H33 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H21 | 1.091993 |
| C1 | C2 | 1.331061 |
| C1 | H22 | 1.090931 |
| C2 | H23 | 1.096776 |
| C2 | C3 | 1.514938 |
| C3 | C4 | 1.538071 |
| C3 | C20 | 1.538961 |
| C3 | C5 | 1.530487 |
| C4 | H25 | 1.102151 |
| C4 | H26 | 1.099372 |
| C4 | H24 | 1.098886 |
| C5 | H27 | 1.099134 |
| C5 | H28 | 1.102613 |
| C5 | C6 | 1.527042 |
| C6 | C7 | 1.532227 |
| C6 | H29 | 1.099885 |
| C6 | H30 | 1.097472 |
| C7 | H31 | 1.176458 |
| C7 | C8 | 1.429715 |
| C7 | C18 | 1.547875 |
| C8 | C9 | 1.489474 |
| C8 | C20 | 1.482908 |
| C9 | H33 | 1.107742 |
| C9 | H32 | 1.102994 |
| C9 | C10 | 1.524820 |
| C10 | C11 | 1.529305 |
| C10 | H34 | 1.096993 |
| C10 | H35 | 1.098619 |
| C11 | C12 | 1.558168 |
| C11 | H36 | 1.110146 |
| C11 | C18 | 1.557985 |
| C12 | C14 | 1.537423 |
| C12 | C13 | 1.536937 |
| C12 | C15 | 1.539957 |
| C13 | H37 | 1.099606 |
| C13 | H39 | 1.100095 |
| C13 | H38 | 1.096800 |
| C14 | H42 | 1.101149 |
| C14 | H40 | 1.099429 |
| C14 | H41 | 1.099490 |
| C15 | C16 | 1.523893 |
| C15 | H44 | 1.104422 |
| C15 | H43 | 1.100883 |
| C16 | H46 | 1.099053 |
| C16 | H45 | 1.101378 |
| C16 | C17 | 1.526009 |
| C17 | C18 | 1.540794 |
| C17 | H47 | 1.105601 |
| C17 | H48 | 1.100087 |
| C18 | C19 | 1.539355 |
| C19 | H51 | 1.098813 |
| C19 | H49 | 1.099384 |
| C19 | H50 | 1.093875 |
| C20 | H52 | 1.111871 |
| C20 | H53 | 1.102836 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -780.77075270785917 | Eh |
| Nuclear Repulsion | 1735.20196979530942 | Eh |
| Electronic Energy | -2515.97271335133246 | Eh |
| One Electron Energy | -4479.37404693153076 | Eh |
| Two Electron Energy | 1963.40133358019852 | Eh |
| Potential Energy | -1551.95404874479755 | Eh |
| Kinetic Energy | 771.18329603693849 | Eh |
| Virial Ratio | 2.01243213736629 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.889118094 | 7.868135789 | 0.979017695 |
| y | 1.520445129 | -2.407266112 | -0.886820982 |
| z | 1.867949738 | -2.231950172 | -0.364000434 |
| μ [Debye] | 3.482748781 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -780.77075271 | Eh |
| Final Single Point Energy | -780.77351782 | Eh |
| Nuclear Repulsion | 1735.2019698 | Eh |
| Zero point vibrational energy | 0.48788799 | Eh |
| Total enthalpy | -780.26191364 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02866938 | Eh |
| Rotational entropy | 0.01603199 | Eh |
| Translational entropy | 0.02029611 | Eh |
| Final entropy | 0.06499749 | Eh |
| Final Gibbs free energy | -780.32719878 | Eh |
Report data
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