Title: | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_34 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255060 |
Program: | Orca 5.0.1 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H30O5Ag |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C6 | 1.539682 |
C1 | C2 | 1.438873 |
C1 | O18 | 1.231166 |
C2 | C3 | 1.458769 |
C2 | C11 | 1.420666 |
C3 | C4 | 1.513063 |
C3 | O16 | 1.232151 |
C4 | C7 | 1.564477 |
C4 | C5 | 1.494711 |
C4 | H10 | 1.091909 |
C5 | C6 | 1.524294 |
C5 | O17 | 1.204915 |
C6 | C21 | 1.560123 |
C6 | O19 | 1.399254 |
C7 | C34 | 1.501070 |
C7 | H8 | 1.091517 |
C7 | H9 | 1.090250 |
C11 | C12 | 1.486108 |
C11 | O15 | 1.284356 |
C12 | C24 | 1.547690 |
C12 | H14 | 1.090817 |
C12 | H13 | 1.087662 |
O15 | H56 | 1.019669 |
O18 | Ag57 | 2.320148 |
O19 | H20 | 0.971388 |
C21 | C45 | 1.513237 |
C21 | H22 | 1.091328 |
C21 | H23 | 1.089226 |
C24 | C30 | 1.524921 |
C24 | C26 | 1.524374 |
C24 | H25 | 1.092409 |
C26 | H27 | 1.092275 |
C26 | H28 | 1.091358 |
C26 | H29 | 1.089984 |
C30 | H31 | 1.091980 |
C30 | H33 | 1.090761 |
C30 | H32 | 1.089983 |
C34 | C36 | 1.331718 |
C34 | H35 | 1.083246 |
C36 | C37 | 1.501248 |
C36 | C41 | 1.500509 |
C37 | H39 | 1.092454 |
C37 | H40 | 1.092171 |
C37 | H38 | 1.088504 |
C41 | H44 | 1.092438 |
C41 | H42 | 1.092385 |
C41 | H43 | 1.088486 |
C45 | C47 | 1.352726 |
C45 | H46 | 1.086618 |
C47 | C52 | 1.505458 |
C47 | C48 | 1.501387 |
C48 | H51 | 1.092440 |
C48 | H49 | 1.090815 |
C48 | H50 | 1.087565 |
C52 | H53 | 1.092470 |
C52 | H55 | 1.090958 |
C52 | H54 | 1.089140 |
Value | Units | |
---|---|---|
Total Energy | -1333.39428959 | Eh |
Nuclear Repulsion | 2962.02380622 | Eh |
Electronic Energy | -4295.41809580 | Eh |
One Electron Energy | -7752.86900753 | Eh |
Two Electron Energy | 3457.45091173 | Eh |
Potential Energy | -2576.64601916 | Eh |
Kinetic Energy | 1243.25172958 | Eh |
Virial Ratio | 2.07250548 | |
DLPNO-CCSD(T) CCSD Energy | -1338.79420321 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1339.01263451 | |
T1 diagnostic | 0.012133381 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 207.39250 | -209.54289 | -2.15038 |
y | 104.46958 | -105.81859 | -1.34901 |
z | 44.82522 | -43.90880 | 0.91642 |
μ [Debye] | 6.85994 |
Total Energy | -1333.39428959 | Eh |
Nuclear Repulsion | 2962.02380622 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1338.79420321 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1339.01263451 |