GENERAL INFO
| Title: | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT Humulone_Ag_trans_zwit |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254911 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H29O5Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.533327 |
| C1 | C2 | 1.444303 |
| C1 | O17 | 1.222881 |
| C2 | C3 | 1.476174 |
| C2 | C10 | 1.389128 |
| C3 | C4 | 1.417197 |
| C3 | O15 | 1.264336 |
| C4 | C7 | 1.507715 |
| C4 | C5 | 1.397271 |
| C5 | C6 | 1.530012 |
| C5 | O16 | 1.257125 |
| C6 | C20 | 1.560516 |
| C6 | O18 | 1.393399 |
| C7 | C33 | 1.509684 |
| C7 | H9 | 1.091577 |
| C7 | H8 | 1.088916 |
| C10 | C11 | 1.495757 |
| C10 | O14 | 1.299436 |
| C11 | C23 | 1.539301 |
| C11 | H12 | 1.091858 |
| C11 | H13 | 1.087588 |
| O14 | H55 | 1.042192 |
| O18 | H19 | 0.968029 |
| C20 | C44 | 1.502469 |
| C20 | H22 | 1.095407 |
| C20 | H21 | 1.089813 |
| C23 | C25 | 1.525530 |
| C23 | C29 | 1.524465 |
| C23 | H24 | 1.093064 |
| C25 | H26 | 1.092704 |
| C25 | H28 | 1.091449 |
| C25 | H27 | 1.091192 |
| C29 | H30 | 1.093170 |
| C29 | H31 | 1.091357 |
| C29 | H32 | 1.090831 |
| C33 | Ag56 | 2.409098 |
| C33 | C35 | 1.359525 |
| C33 | H34 | 1.088816 |
| C35 | Ag56 | 2.450519 |
| C35 | C40 | 1.510256 |
| C35 | C36 | 1.507933 |
| C36 | H37 | 1.093324 |
| C36 | H38 | 1.090907 |
| C36 | H39 | 1.087946 |
| C40 | H42 | 1.093431 |
| C40 | H43 | 1.091371 |
| C40 | H41 | 1.089713 |
| C44 | Ag56 | 2.382268 |
| C44 | C46 | 1.359498 |
| C44 | H45 | 1.087073 |
| C46 | Ag56 | 2.452372 |
| C46 | C51 | 1.509612 |
| C46 | C47 | 1.507017 |
| C47 | H49 | 1.093549 |
| C47 | H48 | 1.090431 |
| C47 | H50 | 1.087565 |
| C51 | H52 | 1.093347 |
| C51 | H53 | 1.091240 |
| C51 | H54 | 1.089299 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1340.97529189 | Eh |
| Nuclear Repulsion | 3020.74644783 | Eh |
| Electronic Energy | -4361.72173972 | Eh |
| One Electron Energy | -7898.63202089 | Eh |
| Two Electron Energy | 3536.91028116 | Eh |
| Potential Energy | -2585.83448644 | Eh |
| Kinetic Energy | 1244.85919455 | Eh |
| Virial Ratio | 2.07721042 | |
| Dispersion correction | -0.033333069 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 143.29679 | -146.01648 | -2.71968 |
| y | -19.21086 | 21.45371 | 2.24285 |
| z | 79.89284 | -79.63000 | 0.26285 |
| μ [Debye] | 8.98523 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1340.97529189 | Eh |
| Final Single Point Energy | -1341.0199705 | |
| Nuclear Repulsion | 3020.74644783 | Eh |
| Zero point vibrational energy | 0.46821268 | Eh |
| Dispersion correction | -0.033333069 | Eh |
| Total enthalpy | -1340.52105509 | Eh |
| Final Gibbs free energy | -1340.60734662 | Eh |
Report data
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