Title: | Delta8_THC_Ag_Iso1_8 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280899 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H30O2Ag |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C5 | 1.466004 |
O1 | C10 | 1.330219 |
O2 | C14 | 1.341590 |
O2 | H46 | 0.958917 |
C3 | C4 | 1.531207 |
C3 | C5 | 1.528185 |
C3 | C6 | 1.524016 |
C3 | H24 | 1.098123 |
C4 | C7 | 1.533084 |
C4 | C8 | 1.509837 |
C4 | H25 | 1.095673 |
C5 | C11 | 1.522665 |
C5 | C12 | 1.516531 |
C6 | C13 | 1.501967 |
C6 | H27 | 1.095429 |
C6 | H26 | 1.091879 |
C7 | C9 | 1.508380 |
C7 | H29 | 1.098006 |
C7 | H28 | 1.089090 |
C8 | C14 | 1.399520 |
C8 | C10 | 1.396337 |
C9 | C16 | 1.498995 |
C9 | C13 | 1.328301 |
C10 | C15 | 1.426649 |
C11 | H31 | 1.089787 |
C11 | H32 | 1.089320 |
C11 | H30 | 1.088989 |
C12 | H34 | 1.090278 |
C12 | H33 | 1.089339 |
C12 | H35 | 1.088673 |
C13 | H36 | 1.084718 |
C14 | C18 | 1.399296 |
C15 | Ag54 | 2.257598 |
C15 | C17 | 1.418183 |
C15 | H37 | 1.085936 |
C16 | H38 | 1.093160 |
C16 | H40 | 1.092634 |
C16 | H39 | 1.088606 |
C17 | C19 | 1.509302 |
C17 | C18 | 1.378245 |
C18 | H41 | 1.084400 |
C19 | C20 | 1.537207 |
C19 | H42 | 1.092227 |
C19 | H43 | 1.092121 |
C20 | C21 | 1.533497 |
C20 | H44 | 1.093079 |
C20 | H45 | 1.090029 |
C21 | C22 | 1.532064 |
C21 | H47 | 1.102878 |
C21 | H48 | 1.091269 |
C22 | C23 | 1.525522 |
C22 | H49 | 1.095272 |
C22 | H50 | 1.091999 |
C23 | H53 | 1.118568 |
C23 | H51 | 1.090419 |
C23 | H52 | 1.088543 |
Value | Units | |
---|---|---|
Total Energy | -1108.71264229 | Eh |
Nuclear Repulsion | 2470.43377444 | Eh |
Electronic Energy | -3579.14641673 | Eh |
One Electron Energy | -6463.73423135 | Eh |
Two Electron Energy | 2884.58781463 | Eh |
Potential Energy | -2127.44685856 | Eh |
Kinetic Energy | 1018.73421627 | Eh |
Virial Ratio | 2.08832375 | |
DLPNO-CCSD(T) CCSD Energy | -1113.44165572 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63548369 | |
T1 diagnostic | 0.010130399 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -123.91904 | 125.85523 | 1.93620 |
y | 35.70734 | -34.91702 | 0.79032 |
z | -77.99206 | 78.70475 | 0.71269 |
μ [Debye] | 5.61581 |
Total Energy | -1108.71264229 | Eh |
Nuclear Repulsion | 2470.43377444 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.44165572 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63548369 |