GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255575 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O5Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.540242 |
| C1 | C2 | 1.436935 |
| C1 | O18 | 1.230947 |
| C2 | C3 | 1.455351 |
| C2 | C11 | 1.415393 |
| C3 | C4 | 1.516523 |
| C3 | O16 | 1.230886 |
| C4 | C7 | 1.549365 |
| C4 | C5 | 1.500860 |
| C4 | H10 | 1.095999 |
| C5 | C6 | 1.524106 |
| C5 | O17 | 1.203516 |
| C6 | C21 | 1.559916 |
| C6 | O19 | 1.398274 |
| C7 | C34 | 1.501698 |
| C7 | H8 | 1.089880 |
| C7 | H9 | 1.087029 |
| C11 | C12 | 1.484659 |
| C11 | O15 | 1.286736 |
| C12 | C24 | 1.546998 |
| C12 | H14 | 1.090515 |
| C12 | H13 | 1.088349 |
| O15 | H56 | 1.012646 |
| O18 | Ag57 | 2.330895 |
| O19 | H20 | 0.971045 |
| C21 | C45 | 1.514109 |
| C21 | H22 | 1.091443 |
| C21 | H23 | 1.089874 |
| C24 | C30 | 1.525011 |
| C24 | C26 | 1.524051 |
| C24 | H25 | 1.092536 |
| C26 | H28 | 1.092186 |
| C26 | H29 | 1.091117 |
| C26 | H27 | 1.090028 |
| C30 | H32 | 1.091913 |
| C30 | H31 | 1.091781 |
| C30 | H33 | 1.090039 |
| C34 | C36 | 1.332715 |
| C34 | H35 | 1.087864 |
| C36 | C37 | 1.502280 |
| C36 | C41 | 1.499870 |
| C37 | H38 | 1.092739 |
| C37 | H40 | 1.092164 |
| C37 | H39 | 1.089223 |
| C41 | H42 | 1.092451 |
| C41 | H44 | 1.092156 |
| C41 | H43 | 1.086138 |
| C45 | C47 | 1.353102 |
| C45 | H46 | 1.086616 |
| C47 | C52 | 1.505550 |
| C47 | C48 | 1.501131 |
| C48 | H50 | 1.092371 |
| C48 | H51 | 1.090869 |
| C48 | H49 | 1.087364 |
| C52 | H54 | 1.092470 |
| C52 | H53 | 1.090938 |
| C52 | H55 | 1.089128 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.36530618 | Eh |
| Nuclear Repulsion | 2962.93003337 | Eh |
| Electronic Energy | -4304.29533956 | Eh |
| One Electron Energy | -7757.93818189 | Eh |
| Two Electron Energy | 3453.64284234 | Eh |
| Potential Energy | -2587.09069653 | Eh |
| Kinetic Energy | 1245.72539034 | Eh |
| Virial Ratio | 2.07677448 | |
| Dispersion correction | -0.036915715 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 189.82285 | -192.22104 | -2.39819 |
| y | 69.66152 | -70.17063 | -0.50911 |
| z | 79.12345 | -79.00599 | 0.11746 |
| μ [Debye] | 6.23869 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.36530618 | Eh |
| Final Single Point Energy | -1341.41098233 | |
| Nuclear Repulsion | 2962.93003337 | Eh |
| Zero point vibrational energy | 0.48112363 | Eh |
| Dispersion correction | -0.036915715 | Eh |
| Total enthalpy | -1340.89847179 | Eh |
| Final Gibbs free energy | -1340.9868708 | Eh |
Report data
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