GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_1mer_1R_keto |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254995 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C24H38O6Ag |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.552101 |
| C1 | C2 | 1.456679 |
| C1 | O17 | 1.213168 |
| C2 | C3 | 1.442836 |
| C2 | C10 | 1.410520 |
| C3 | C4 | 1.526763 |
| C3 | O15 | 1.233752 |
| C4 | C7 | 1.527056 |
| C4 | C5 | 1.501706 |
| C4 | H64 | 1.100211 |
| C5 | C6 | 1.507239 |
| C5 | O16 | 1.217642 |
| C6 | C20 | 1.554361 |
| C6 | O18 | 1.388252 |
| C7 | C33 | 1.510598 |
| C7 | H8 | 1.092561 |
| C7 | H9 | 1.090382 |
| C10 | C11 | 1.485107 |
| C10 | O14 | 1.293412 |
| C11 | C23 | 1.546182 |
| C11 | H12 | 1.090581 |
| C11 | H13 | 1.087640 |
| O14 | H55 | 1.002331 |
| O16 | Ag56 | 2.245553 |
| O18 | H19 | 0.965142 |
| C20 | C44 | 1.502134 |
| C20 | H22 | 1.093589 |
| C20 | H21 | 1.091952 |
| C23 | C25 | 1.525121 |
| C23 | C29 | 1.523937 |
| C23 | H24 | 1.093430 |
| C25 | H28 | 1.091995 |
| C25 | H26 | 1.091442 |
| C25 | H27 | 1.090501 |
| C29 | H32 | 1.092345 |
| C29 | H31 | 1.090311 |
| C29 | H30 | 1.090302 |
| C33 | Ag56 | 2.305547 |
| C33 | C35 | 1.365901 |
| C33 | H34 | 1.086984 |
| C35 | C36 | 1.506544 |
| C35 | C40 | 1.505137 |
| C36 | H37 | 1.092731 |
| C36 | H38 | 1.090224 |
| C36 | H39 | 1.088909 |
| C40 | H43 | 1.093228 |
| C40 | H41 | 1.089762 |
| C40 | H42 | 1.087907 |
| C44 | C46 | 1.331373 |
| C44 | H45 | 1.086015 |
| C46 | C47 | 1.501308 |
| C46 | C51 | 1.501221 |
| C47 | H48 | 1.092941 |
| C47 | H50 | 1.092368 |
| C47 | H49 | 1.088698 |
| C51 | H54 | 1.094828 |
| C51 | H52 | 1.092145 |
| C51 | H53 | 1.088459 |
| C57 | C65 | 1.518702 |
| C57 | C58 | 1.512203 |
| C57 | O62 | 1.436146 |
| C57 | H69 | 1.095085 |
| C58 | H59 | 1.091091 |
| C58 | H60 | 1.089604 |
| C58 | H61 | 1.089081 |
| O62 | H63 | 0.958050 |
| C65 | H67 | 1.092807 |
| C65 | H68 | 1.091305 |
| C65 | H66 | 1.090370 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1526.59200642 | Eh |
| Nuclear Repulsion | 3774.57472758 | Eh |
| Electronic Energy | -5301.16673400 | Eh |
| One Electron Energy | -9636.03128069 | Eh |
| Two Electron Energy | 4334.86454669 | Eh |
| Potential Energy | -2962.85867159 | Eh |
| Kinetic Energy | 1436.26666517 | Eh |
| Virial Ratio | 2.06288898 | |
| DLPNO-CCSD(T) CCSD Energy | -1532.82274703 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1533.07079193 | |
| T1 diagnostic | 0.011820952 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -240.84729 | 242.89976 | 2.05247 |
| y | -61.04403 | 62.81476 | 1.77073 |
| z | 159.77790 | -159.46549 | 0.31241 |
| μ [Debye] | 6.93578 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1526.59200642 | Eh |
| Final Single Point Energy | -1533.07079193 | |
| Nuclear Repulsion | 3774.57472758 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1532.82274703 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1533.07079193 |
Report data
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