GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255279 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O5Ag |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.561682 |
| C1 | C2 | 1.453866 |
| C1 | O18 | 1.213866 |
| C2 | C3 | 1.445270 |
| C2 | C11 | 1.415031 |
| C3 | C4 | 1.527026 |
| C3 | O16 | 1.231213 |
| C4 | C7 | 1.527017 |
| C4 | C5 | 1.518068 |
| C4 | H10 | 1.098757 |
| C5 | C6 | 1.515251 |
| C5 | O17 | 1.201248 |
| C6 | C21 | 1.556098 |
| C6 | O19 | 1.383924 |
| C7 | C34 | 1.516352 |
| C7 | H8 | 1.089672 |
| C7 | H9 | 1.087998 |
| C11 | C12 | 1.484007 |
| C11 | O15 | 1.290462 |
| C12 | C24 | 1.549705 |
| C12 | H14 | 1.091013 |
| C12 | H13 | 1.086905 |
| O15 | H56 | 1.003669 |
| O19 | H20 | 0.968056 |
| C21 | C45 | 1.522605 |
| C21 | H23 | 1.093726 |
| C21 | H22 | 1.091740 |
| C24 | C30 | 1.524857 |
| C24 | C26 | 1.524370 |
| C24 | H25 | 1.092195 |
| C26 | H28 | 1.092427 |
| C26 | H29 | 1.090541 |
| C26 | H27 | 1.090111 |
| C30 | H32 | 1.092113 |
| C30 | H31 | 1.090810 |
| C30 | H33 | 1.090122 |
| C34 | Ag57 | 2.351814 |
| C34 | C36 | 1.363650 |
| C34 | H35 | 1.086790 |
| C36 | Ag57 | 2.444380 |
| C36 | C37 | 1.507987 |
| C36 | C41 | 1.504339 |
| C37 | H39 | 1.092693 |
| C37 | H40 | 1.090754 |
| C37 | H38 | 1.089287 |
| C41 | H44 | 1.092973 |
| C41 | H42 | 1.090298 |
| C41 | H43 | 1.087828 |
| C45 | Ag57 | 2.350256 |
| C45 | C47 | 1.369995 |
| C45 | H46 | 1.088831 |
| C47 | Ag57 | 2.403012 |
| C47 | C52 | 1.511636 |
| C47 | C48 | 1.501066 |
| C48 | H49 | 1.093748 |
| C48 | H50 | 1.090035 |
| C48 | H51 | 1.083607 |
| C52 | H55 | 1.092838 |
| C52 | H54 | 1.090621 |
| C52 | H53 | 1.089280 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.37235110 | Eh |
| Nuclear Repulsion | 3008.90946541 | Eh |
| Electronic Energy | -4342.28181651 | Eh |
| One Electron Energy | -7845.45548086 | Eh |
| Two Electron Energy | 3503.17366435 | Eh |
| Potential Energy | -2576.38861238 | Eh |
| Kinetic Energy | 1243.01626128 | Eh |
| Virial Ratio | 2.07269100 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.79965713 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02099537 | |
| T1 diagnostic | 0.012068447 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 188.76355 | -191.61952 | -2.85597 |
| y | 2.80214 | -3.04411 | -0.24196 |
| z | -17.77873 | 19.44026 | 1.66153 |
| μ [Debye] | 8.42091 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.3723511 | Eh |
| Nuclear Repulsion | 3008.90946541 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.79965713 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02099537 |
Report data
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