GENERAL INFO
| Title: | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT Humulone_Ag_cis_IPA_2mer_zwit_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254920 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C27H45O7Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.530039 |
| C1 | C2 | 1.436580 |
| C1 | O17 | 1.228024 |
| C2 | C3 | 1.474449 |
| C2 | C10 | 1.393075 |
| C3 | C4 | 1.416720 |
| C3 | O15 | 1.265851 |
| C4 | C7 | 1.505481 |
| C4 | C5 | 1.392263 |
| C5 | C6 | 1.520999 |
| C5 | O16 | 1.256347 |
| C6 | C20 | 1.555014 |
| C6 | O18 | 1.418831 |
| C7 | C33 | 1.513497 |
| C7 | H8 | 1.092626 |
| C7 | H9 | 1.090890 |
| C10 | C11 | 1.495633 |
| C10 | O14 | 1.295475 |
| C11 | C23 | 1.539136 |
| C11 | H12 | 1.091770 |
| C11 | H13 | 1.087999 |
| O14 | H55 | 1.052589 |
| O16 | Ag56 | 2.328253 |
| O18 | H19 | 0.970473 |
| C20 | C44 | 1.497963 |
| C20 | H22 | 1.093645 |
| C20 | H21 | 1.090650 |
| C23 | C25 | 1.525308 |
| C23 | C29 | 1.524413 |
| C23 | H24 | 1.092719 |
| C25 | H28 | 1.092793 |
| C25 | H27 | 1.091190 |
| C25 | H26 | 1.091096 |
| C29 | H32 | 1.093201 |
| C29 | H30 | 1.091212 |
| C29 | H31 | 1.091006 |
| C33 | Ag56 | 2.307316 |
| C33 | C35 | 1.363489 |
| C33 | H34 | 1.088788 |
| C35 | Ag56 | 2.397066 |
| C35 | C36 | 1.509123 |
| C35 | C40 | 1.507189 |
| C36 | H37 | 1.093753 |
| C36 | H38 | 1.090753 |
| C36 | H39 | 1.089506 |
| C40 | H43 | 1.093730 |
| C40 | H41 | 1.090705 |
| C40 | H42 | 1.087633 |
| C44 | C46 | 1.329496 |
| C44 | H45 | 1.084903 |
| C46 | C47 | 1.501711 |
| C46 | C51 | 1.500255 |
| C47 | H48 | 1.093918 |
| C47 | H50 | 1.093285 |
| C47 | H49 | 1.089436 |
| C51 | H54 | 1.093318 |
| C51 | H52 | 1.092882 |
| C51 | H53 | 1.087875 |
| Ag56 | O67 | 2.316033 |
| C57 | C61 | 1.512810 |
| C57 | H59 | 1.091785 |
| C57 | H60 | 1.091622 |
| C57 | H58 | 1.090031 |
| C61 | C63 | 1.516575 |
| C61 | O67 | 1.444726 |
| C61 | H62 | 1.093893 |
| C63 | H65 | 1.091291 |
| C63 | H64 | 1.091162 |
| C63 | H66 | 1.090876 |
| O67 | H68 | 0.968743 |
| C69 | C72 | 1.518513 |
| C69 | C76 | 1.515029 |
| C69 | O70 | 1.427068 |
| C69 | H80 | 1.096411 |
| O70 | H71 | 0.978065 |
| C72 | H73 | 1.092687 |
| C72 | H74 | 1.090678 |
| C72 | H75 | 1.089903 |
| C76 | H78 | 1.093822 |
| C76 | H79 | 1.090330 |
| C76 | H77 | 1.089904 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1729.79908164 | Eh |
| Nuclear Repulsion | 4715.97651391 | Eh |
| Electronic Energy | -6445.77559555 | Eh |
| One Electron Energy | -11810.80494916 | Eh |
| Two Electron Energy | 5365.02935361 | Eh |
| Potential Energy | -3361.76779554 | Eh |
| Kinetic Energy | 1631.96871390 | Eh |
| Virial Ratio | 2.05994623 | |
| Dispersion correction | -0.055036008 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -98.28989 | 99.89410 | 1.60421 |
| y | -142.13884 | 143.27426 | 1.13541 |
| z | -44.50113 | 45.28682 | 0.78569 |
| μ [Debye] | 5.37995 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1729.79908164 | Eh |
| Nuclear Repulsion | 4715.97651391 | Eh |
| Zero point vibrational energy | 0.68955363 | Eh |
| Dispersion correction | -0.055036008 | Eh |
Report data
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