GENERAL INFO
| Title: | /optimization_minima I2na_freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492714 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Narayanan S J, Jishnu: Major, Dan Thomas |
| Formula: | C20H33 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H21 | 1.091974 |
| C1 | H22 | 1.090933 |
| C1 | C2 | 1.331301 |
| C2 | C3 | 1.512678 |
| C2 | H23 | 1.096756 |
| C3 | C5 | 1.528720 |
| C3 | C20 | 1.551685 |
| C3 | C4 | 1.537466 |
| C4 | H24 | 1.098826 |
| C4 | H26 | 1.099792 |
| C4 | H25 | 1.102893 |
| C5 | H27 | 1.100204 |
| C5 | H28 | 1.100803 |
| C5 | C6 | 1.530392 |
| C6 | H30 | 1.096447 |
| C6 | H29 | 1.100004 |
| C6 | C7 | 1.538527 |
| C7 | H31 | 1.099495 |
| C7 | C8 | 1.448909 |
| C7 | C18 | 1.667342 |
| C8 | C9 | 1.466085 |
| C8 | C20 | 1.470110 |
| C9 | H33 | 1.100662 |
| C9 | H32 | 1.095908 |
| C9 | C10 | 1.565566 |
| C10 | H35 | 1.099423 |
| C10 | H34 | 1.096882 |
| C10 | C11 | 1.521923 |
| C11 | C12 | 1.563053 |
| C11 | H36 | 1.106266 |
| C11 | C18 | 1.551524 |
| C12 | C14 | 1.536847 |
| C12 | C13 | 1.535124 |
| C12 | C15 | 1.539464 |
| C13 | H37 | 1.099690 |
| C13 | H39 | 1.100346 |
| C13 | H38 | 1.096085 |
| C14 | H41 | 1.099455 |
| C14 | H40 | 1.099415 |
| C14 | H42 | 1.101086 |
| C15 | H43 | 1.100948 |
| C15 | H44 | 1.104015 |
| C15 | C16 | 1.522417 |
| C16 | H45 | 1.100752 |
| C16 | H46 | 1.099383 |
| C16 | C17 | 1.531717 |
| C17 | H48 | 1.098669 |
| C17 | H47 | 1.103129 |
| C17 | C18 | 1.538172 |
| C18 | C19 | 1.529096 |
| C19 | H50 | 1.095095 |
| C19 | H49 | 1.099173 |
| C19 | H51 | 1.099002 |
| C20 | H53 | 1.099631 |
| C20 | H52 | 1.112622 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -780.77648357566738 | Eh |
| Nuclear Repulsion | 1754.17030916290150 | Eh |
| Electronic Energy | -2534.94670173135000 | Eh |
| One Electron Energy | -4517.37722075428610 | Eh |
| Two Electron Energy | 1982.43051902293587 | Eh |
| Potential Energy | -1551.94019236971735 | Eh |
| Kinetic Energy | 771.16370879404985 | Eh |
| Virial Ratio | 2.01246528418285 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.412423681 | 6.869364163 | 0.456940482 |
| y | 1.760845902 | -2.545511093 | -0.784665191 |
| z | -0.359103517 | 0.517626537 | 0.158523020 |
| μ [Debye] | 2.342903066 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -780.77648358 | Eh |
| Final Single Point Energy | -780.77648387 | Eh |
| Nuclear Repulsion | 1754.17030916 | Eh |
| Zero point vibrational energy | 0.49087503 | Eh |
| Total enthalpy | -780.2645141 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02881097 | Eh |
| Rotational entropy | 0.01599272 | Eh |
| Translational entropy | 0.02029611 | Eh |
| Final entropy | 0.06509981 | Eh |
| Final Gibbs free energy | -780.32961391 | Eh |
Report data
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