GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_78 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255043 |
| 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 | 1.537837 |
| C1 | C2 | 1.457317 |
| C1 | O18 | 1.213240 |
| C2 | C3 | 1.439640 |
| C2 | C11 | 1.405730 |
| C3 | C4 | 1.525628 |
| C3 | O16 | 1.234998 |
| C4 | C7 | 1.531314 |
| C4 | C5 | 1.515544 |
| C4 | H10 | 1.100042 |
| C5 | C6 | 1.529509 |
| C5 | O17 | 1.205742 |
| C6 | C21 | 1.551100 |
| C6 | O19 | 1.397176 |
| C7 | C34 | 1.512599 |
| C7 | H9 | 1.090538 |
| C7 | H8 | 1.086561 |
| C11 | C12 | 1.488282 |
| C11 | O15 | 1.292545 |
| C12 | C24 | 1.544204 |
| C12 | H13 | 1.090398 |
| C12 | H14 | 1.087813 |
| O15 | H56 | 1.003286 |
| O19 | H20 | 0.966074 |
| C21 | C45 | 1.506431 |
| C21 | H22 | 1.094450 |
| C21 | H23 | 1.087894 |
| C24 | C26 | 1.525874 |
| C24 | C30 | 1.524260 |
| C24 | H25 | 1.094062 |
| C26 | H28 | 1.093699 |
| C26 | H27 | 1.091614 |
| C26 | H29 | 1.090832 |
| C30 | H31 | 1.091946 |
| C30 | H32 | 1.090348 |
| C30 | H33 | 1.090180 |
| C34 | Ag57 | 2.342084 |
| C34 | C36 | 1.365661 |
| C34 | H35 | 1.087092 |
| C36 | Ag57 | 2.429682 |
| C36 | C41 | 1.508344 |
| C36 | C37 | 1.503228 |
| C37 | H38 | 1.093158 |
| C37 | H39 | 1.090098 |
| C37 | H40 | 1.086827 |
| C41 | H43 | 1.092810 |
| C41 | H44 | 1.090890 |
| C41 | H42 | 1.089244 |
| C45 | Ag57 | 2.357565 |
| C45 | C47 | 1.366134 |
| C45 | H46 | 1.088290 |
| C47 | Ag57 | 2.404159 |
| C47 | C52 | 1.507926 |
| C47 | C48 | 1.504482 |
| C48 | H49 | 1.093169 |
| C48 | H50 | 1.089976 |
| C48 | H51 | 1.087582 |
| C52 | H54 | 1.092901 |
| C52 | H53 | 1.090587 |
| C52 | H55 | 1.089281 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.37987479 | Eh |
| Nuclear Repulsion | 3119.03087105 | Eh |
| Electronic Energy | -4452.41074584 | Eh |
| One Electron Energy | -8064.78754720 | Eh |
| Two Electron Energy | 3612.37680136 | Eh |
| Potential Energy | -2576.42274232 | Eh |
| Kinetic Energy | 1243.04286753 | Eh |
| Virial Ratio | 2.07267409 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.8096649 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.03067437 | |
| T1 diagnostic | 0.012079209 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 115.05420 | -116.40955 | -1.35536 |
| y | -24.63391 | 25.42602 | 0.79211 |
| z | -27.43812 | 29.20814 | 1.77002 |
| μ [Debye] | 6.01359 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.37987479 | Eh |
| Final Single Point Energy | -1339.03067437 | |
| Nuclear Repulsion | 3119.03087105 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.8096649 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.03067437 |
Report data
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