GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_19 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255114 |
| Program: | Orca 5.0.2 - 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 | 1.544394 |
| C1 | C2 | 1.433882 |
| C1 | O18 | 1.236294 |
| C2 | C3 | 1.468221 |
| C2 | C11 | 1.407622 |
| C3 | C4 | 1.524293 |
| C3 | O16 | 1.210052 |
| C4 | C7 | 1.546928 |
| C4 | C5 | 1.510418 |
| C4 | H10 | 1.091550 |
| C5 | C6 | 1.535362 |
| C5 | O17 | 1.206189 |
| C6 | C21 | 1.532590 |
| C6 | O19 | 1.417658 |
| C7 | C34 | 1.509949 |
| C7 | H9 | 1.093147 |
| C7 | H8 | 1.087880 |
| C11 | C12 | 1.488002 |
| C11 | O15 | 1.294228 |
| C12 | C24 | 1.544839 |
| C12 | H14 | 1.090630 |
| C12 | H13 | 1.086988 |
| O15 | H56 | 1.000568 |
| O19 | H20 | 0.960737 |
| C21 | C45 | 1.514256 |
| C21 | H23 | 1.091642 |
| C21 | H22 | 1.086770 |
| C24 | C30 | 1.526001 |
| C24 | C26 | 1.524348 |
| C24 | H25 | 1.093071 |
| C26 | H27 | 1.092063 |
| C26 | H29 | 1.090416 |
| C26 | H28 | 1.090067 |
| C30 | H32 | 1.094045 |
| C30 | H33 | 1.091668 |
| C30 | H31 | 1.090959 |
| C34 | Ag57 | 2.344616 |
| C34 | C36 | 1.366780 |
| C34 | H35 | 1.088211 |
| C36 | Ag57 | 2.403189 |
| C36 | C41 | 1.507814 |
| C36 | C37 | 1.504078 |
| C37 | H39 | 1.093160 |
| C37 | H40 | 1.089950 |
| C37 | H38 | 1.087526 |
| C41 | H44 | 1.092891 |
| C41 | H42 | 1.090722 |
| C41 | H43 | 1.089345 |
| C45 | Ag57 | 2.318520 |
| C45 | C47 | 1.366206 |
| C45 | H46 | 1.087574 |
| C47 | C48 | 1.508870 |
| C47 | C52 | 1.499535 |
| C48 | H51 | 1.092699 |
| C48 | H50 | 1.090918 |
| C48 | H49 | 1.089624 |
| C52 | H54 | 1.093276 |
| C52 | H53 | 1.090467 |
| C52 | H55 | 1.085078 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.34382502 | Eh |
| Nuclear Repulsion | 3149.58824796 | Eh |
| Electronic Energy | -4490.93207298 | Eh |
| One Electron Energy | -8128.99345149 | Eh |
| Two Electron Energy | 3638.06137851 | Eh |
| Potential Energy | -2586.73803847 | Eh |
| Kinetic Energy | 1245.39421345 | Eh |
| Virial Ratio | 2.07704357 | |
| Dispersion correction | -0.038660570 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 100.37081 | -102.35665 | -1.98584 |
| y | 31.68790 | -32.19673 | -0.50884 |
| z | 29.26577 | -31.03074 | -1.76497 |
| μ [Debye] | 6.87583 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.34382502 | Eh |
| Final Single Point Energy | -1341.41026343 | |
| Nuclear Repulsion | 3149.58824796 | Eh |
| Zero point vibrational energy | 0.48197152 | Eh |
| Dispersion correction | -0.038660570 | Eh |
| Total enthalpy | -1340.89723209 | Eh |
| Final Gibbs free energy | -1340.98387868 | Eh |
Report data
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