GENERAL INFO
| Title: | /optimization_TS tsopt_I2_to_I2na |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492720 |
| 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 | C17 | 1.591595 |
| C1 | C2 | 1.454241 |
| C1 | H21 | 1.096772 |
| C1 | H22 | 1.103537 |
| C2 | C3 | 1.464742 |
| C2 | C14 | 1.448614 |
| C3 | H24 | 1.096135 |
| C3 | H23 | 1.101473 |
| C3 | C4 | 1.566984 |
| C4 | C5 | 1.524428 |
| C4 | H25 | 1.098688 |
| C4 | H26 | 1.096908 |
| C5 | C6 | 1.561780 |
| C5 | H27 | 1.106300 |
| C5 | C12 | 1.552979 |
| C6 | C9 | 1.540633 |
| C6 | C8 | 1.535280 |
| C6 | C7 | 1.536733 |
| C7 | H30 | 1.101060 |
| C7 | H28 | 1.099430 |
| C7 | H29 | 1.099538 |
| C8 | H31 | 1.099681 |
| C8 | H33 | 1.100236 |
| C8 | H32 | 1.096060 |
| C9 | H35 | 1.104101 |
| C9 | H34 | 1.100937 |
| C9 | C10 | 1.523707 |
| C10 | C11 | 1.530198 |
| C10 | H37 | 1.100882 |
| C10 | H36 | 1.099316 |
| C11 | H39 | 1.099758 |
| C11 | H38 | 1.103519 |
| C11 | C12 | 1.536913 |
| C12 | C13 | 1.532737 |
| C12 | C14 | 1.641630 |
| C13 | H41 | 1.094775 |
| C13 | H42 | 1.099610 |
| C13 | H40 | 1.099937 |
| C14 | C15 | 1.537575 |
| C14 | H43 | 1.100177 |
| C15 | C16 | 1.554325 |
| C15 | H45 | 1.097382 |
| C15 | H44 | 1.097060 |
| C16 | C17 | 1.531753 |
| C16 | H46 | 1.099201 |
| C16 | H47 | 1.098288 |
| C17 | C19 | 1.512638 |
| C17 | C18 | 1.538296 |
| C18 | H48 | 1.098226 |
| C18 | H50 | 1.100670 |
| C18 | H49 | 1.102277 |
| C19 | H51 | 1.096312 |
| C19 | C20 | 1.331477 |
| C20 | H52 | 1.091554 |
| C20 | H53 | 1.091044 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -780.77084746895923 | Eh |
| Nuclear Repulsion | 1750.10054801310048 | Eh |
| Electronic Energy | -2530.87142384992740 | Eh |
| One Electron Energy | -4509.25766357560315 | Eh |
| Two Electron Energy | 1978.38623972567575 | Eh |
| Potential Energy | -1551.93474925247870 | Eh |
| Kinetic Energy | 771.16390178351946 | Eh |
| Virial Ratio | 2.01245772223417 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.936379596 | 7.788380680 | 0.852001085 |
| y | 0.621988194 | -1.192179655 | -0.570191461 |
| z | -0.163644209 | 0.253289089 | 0.089644880 |
| μ [Debye] | 2.615781049 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -780.77084747 | Eh |
| Final Single Point Energy | -780.77118071 | Eh |
| Nuclear Repulsion | 1750.10054801 | Eh |
| Zero point vibrational energy | 0.49101138 | Eh |
| Total enthalpy | -780.25946207 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02750084 | Eh |
| Rotational entropy | 0.01599383 | Eh |
| Translational entropy | 0.02029611 | Eh |
| Final entropy | 0.06379079 | Eh |
| Final Gibbs free energy | -780.32311336 | Eh |
Report data
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