GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_1mer_1S_keto |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255019 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C24H38O6Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.540499 |
| C1 | C2 | 1.451886 |
| C1 | O17 | 1.215593 |
| C2 | C3 | 1.440100 |
| C2 | C10 | 1.412910 |
| C3 | C4 | 1.525634 |
| C3 | O15 | 1.236269 |
| C4 | C7 | 1.535737 |
| C4 | C5 | 1.511164 |
| C4 | H69 | 1.098207 |
| C5 | C6 | 1.509332 |
| C5 | O16 | 1.207271 |
| C6 | C20 | 1.555870 |
| C6 | O18 | 1.403347 |
| C7 | C33 | 1.509468 |
| C7 | H8 | 1.091392 |
| C7 | H9 | 1.086530 |
| C10 | C11 | 1.485836 |
| C10 | O14 | 1.289219 |
| C11 | C23 | 1.546630 |
| C11 | H12 | 1.090518 |
| C11 | H13 | 1.087573 |
| O14 | H55 | 1.008488 |
| O18 | H19 | 0.971246 |
| C20 | C44 | 1.496232 |
| C20 | H22 | 1.093775 |
| C20 | H21 | 1.089846 |
| C23 | C25 | 1.525164 |
| C23 | C29 | 1.524132 |
| C23 | H24 | 1.093079 |
| C25 | H26 | 1.091993 |
| C25 | H28 | 1.091967 |
| C25 | H27 | 1.090060 |
| C29 | H32 | 1.092213 |
| C29 | H31 | 1.090545 |
| C29 | H30 | 1.090156 |
| C33 | Ag56 | 2.330159 |
| C33 | C35 | 1.366944 |
| C33 | H34 | 1.088586 |
| C35 | Ag56 | 2.367749 |
| C35 | C36 | 1.508253 |
| C35 | C40 | 1.505576 |
| C36 | H37 | 1.092930 |
| C36 | H38 | 1.090354 |
| C36 | H39 | 1.088975 |
| C40 | H43 | 1.093095 |
| C40 | H41 | 1.089894 |
| C40 | H42 | 1.087764 |
| C44 | C46 | 1.332539 |
| C44 | H45 | 1.085102 |
| C46 | C51 | 1.502138 |
| C46 | C47 | 1.501561 |
| C47 | H48 | 1.092541 |
| C47 | H50 | 1.092340 |
| C47 | H49 | 1.088393 |
| C51 | H54 | 1.092891 |
| C51 | H52 | 1.091959 |
| C51 | H53 | 1.088531 |
| Ag56 | O67 | 2.182094 |
| C57 | C61 | 1.514844 |
| C57 | H60 | 1.092409 |
| C57 | H59 | 1.090313 |
| C57 | H58 | 1.089867 |
| C61 | C63 | 1.510877 |
| C61 | O67 | 1.448276 |
| C61 | H62 | 1.093007 |
| C63 | H65 | 1.097020 |
| C63 | H64 | 1.089532 |
| C63 | H66 | 1.089127 |
| O67 | H68 | 0.976571 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1535.76144495 | Eh |
| Nuclear Repulsion | 3762.15503674 | Eh |
| Electronic Energy | -5297.91648169 | Eh |
| One Electron Energy | -9612.97789484 | Eh |
| Two Electron Energy | 4315.06141314 | Eh |
| Potential Energy | -2974.73261454 | Eh |
| Kinetic Energy | 1438.97116959 | Eh |
| Virial Ratio | 2.06726353 | |
| Dispersion correction | -0.043150834 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -139.51056 | 140.44064 | 0.93009 |
| y | -112.35353 | 113.64441 | 1.29088 |
| z | 33.84949 | -33.62175 | 0.22774 |
| μ [Debye] | 4.08534 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1535.76144495 | Eh |
| Nuclear Repulsion | 3762.15503674 | Eh |
| Zero point vibrational energy | 0.59260438 | Eh |
| Dispersion correction | -0.043150834 | Eh |
Report data
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