GENERAL INFO
| Title: | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT Humulone_Ag_cis_zwit |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254898 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H29O5Ag |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.530284 |
| C1 | C2 | 1.446280 |
| C1 | O17 | 1.221709 |
| C2 | C3 | 1.470490 |
| C2 | C10 | 1.387809 |
| C3 | C4 | 1.428947 |
| C3 | O15 | 1.261625 |
| C4 | C7 | 1.510320 |
| C4 | C5 | 1.391464 |
| C5 | C6 | 1.522673 |
| C5 | O16 | 1.269660 |
| C6 | C20 | 1.561948 |
| C6 | O18 | 1.395159 |
| C7 | C33 | 1.512105 |
| C7 | H8 | 1.093060 |
| C7 | H9 | 1.092835 |
| C10 | C11 | 1.495335 |
| C10 | O14 | 1.301534 |
| C11 | C23 | 1.539762 |
| C11 | H12 | 1.091838 |
| C11 | H13 | 1.087572 |
| O14 | H55 | 1.031345 |
| O16 | Ag56 | 2.135601 |
| O18 | H19 | 0.967205 |
| C20 | C44 | 1.494312 |
| C20 | H22 | 1.093847 |
| C20 | H21 | 1.089070 |
| C23 | C25 | 1.525430 |
| C23 | C29 | 1.524332 |
| C23 | H24 | 1.092640 |
| C25 | H28 | 1.092832 |
| C25 | H27 | 1.091181 |
| C25 | H26 | 1.091112 |
| C29 | H32 | 1.093249 |
| C29 | H30 | 1.091214 |
| C29 | H31 | 1.090888 |
| C33 | Ag56 | 2.302792 |
| C33 | C35 | 1.363330 |
| C33 | H34 | 1.088634 |
| C35 | C36 | 1.508183 |
| C35 | C40 | 1.507851 |
| C36 | H37 | 1.093296 |
| C36 | H38 | 1.091042 |
| C36 | H39 | 1.089180 |
| C40 | H43 | 1.093479 |
| C40 | H41 | 1.090836 |
| C40 | H42 | 1.087963 |
| C44 | C46 | 1.330735 |
| C44 | H45 | 1.085081 |
| C46 | C47 | 1.502814 |
| C46 | C51 | 1.502395 |
| C47 | H48 | 1.093981 |
| C47 | H50 | 1.093604 |
| C47 | H49 | 1.089011 |
| C51 | H54 | 1.093847 |
| C51 | H52 | 1.093318 |
| C51 | H53 | 1.087271 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1332.97398712 | Eh |
| Nuclear Repulsion | 2929.83846296 | Eh |
| Electronic Energy | -4262.81245008 | Eh |
| One Electron Energy | -7715.78014046 | Eh |
| Two Electron Energy | 3452.96769038 | Eh |
| Potential Energy | -2575.68887108 | Eh |
| Kinetic Energy | 1242.71488396 | Eh |
| Virial Ratio | 2.07263058 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.39139763 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1338.61381281 | |
| T1 diagnostic | 0.012364119 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -228.08273 | 230.67756 | 2.59484 |
| y | -74.95338 | 76.99401 | 2.04064 |
| z | 29.36498 | -28.99219 | 0.37279 |
| μ [Debye] | 8.44411 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1332.97398712 | Eh |
| Nuclear Repulsion | 2929.83846296 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.39139763 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1338.61381281 |
Report data
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