GENERAL INFO
| Title: | /optimization_minima I4na_freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492717 |
| 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 | 1.091698 |
| C1 | C2 | 1.331245 |
| C1 | H22 | 1.091013 |
| C2 | C3 | 1.514719 |
| C2 | H23 | 1.097669 |
| C3 | C5 | 1.544808 |
| C3 | C4 | 1.530330 |
| C3 | C20 | 1.545747 |
| C4 | H25 | 1.098959 |
| C4 | H24 | 1.099435 |
| C4 | H26 | 1.099443 |
| C5 | H27 | 1.100113 |
| C5 | H28 | 1.103108 |
| C5 | C6 | 1.529891 |
| C6 | H29 | 1.102193 |
| C6 | H30 | 1.099606 |
| C6 | C7 | 1.539913 |
| C7 | C8 | 1.583817 |
| C7 | C19 | 1.547825 |
| C7 | C9 | 1.469683 |
| C8 | H33 | 1.097097 |
| C8 | H31 | 1.097151 |
| C8 | H32 | 1.097842 |
| C9 | C10 | 1.478201 |
| C9 | C16 | 1.468451 |
| C10 | C11 | 1.525574 |
| C10 | H34 | 1.111185 |
| C10 | H35 | 1.101948 |
| C11 | H37 | 1.097082 |
| C11 | H36 | 1.101542 |
| C11 | C12 | 1.525841 |
| C12 | H39 | 1.099178 |
| C12 | H38 | 1.104336 |
| C12 | C13 | 1.540701 |
| C13 | C16 | 1.602259 |
| C13 | C14 | 1.531005 |
| C13 | C15 | 1.532587 |
| C14 | H42 | 1.099010 |
| C14 | H41 | 1.099915 |
| C14 | H40 | 1.097742 |
| C15 | H43 | 1.099577 |
| C15 | H44 | 1.098895 |
| C15 | H45 | 1.100627 |
| C16 | H46 | 1.114304 |
| C16 | C17 | 1.536968 |
| C17 | C18 | 1.524884 |
| C17 | H48 | 1.096639 |
| C17 | H47 | 1.099990 |
| C18 | H49 | 1.099033 |
| C18 | C19 | 1.525363 |
| C18 | H50 | 1.103353 |
| C19 | H51 | 1.104475 |
| C19 | C20 | 1.528993 |
| C20 | H53 | 1.103478 |
| C20 | H52 | 1.101180 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -780.77655325465958 | Eh |
| Nuclear Repulsion | 1740.83916761691421 | Eh |
| Electronic Energy | -2521.61577213207329 | Eh |
| One Electron Energy | -4490.81594625628804 | Eh |
| Two Electron Energy | 1969.20017412421453 | Eh |
| Potential Energy | -1551.92021712714950 | Eh |
| Kinetic Energy | 771.14366387248981 | Eh |
| Virial Ratio | 2.01249169231813 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.975891934 | 3.338952983 | -1.636938951 |
| y | -0.210127486 | 1.035543260 | 0.825415774 |
| z | 0.014978790 | 0.761408374 | 0.776387164 |
| μ [Debye] | 5.060449391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -780.77655325 | Eh |
| Final Single Point Energy | -780.77809452 | Eh |
| Nuclear Repulsion | 1740.83916762 | Eh |
| Zero point vibrational energy | 0.49019175 | Eh |
| Total enthalpy | -780.26676262 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02899036 | Eh |
| Rotational entropy | 0.01600167 | Eh |
| Translational entropy | 0.02029611 | Eh |
| Final entropy | 0.06528815 | Eh |
| Final Gibbs free energy | -780.33205077 | Eh |
Report data
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