Title: | CBC_177 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280538 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H30O2 |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C3 | 1.442617 |
O1 | C6 | 1.352783 |
O2 | C15 | 1.361046 |
O2 | H47 | 0.956859 |
C3 | C4 | 1.531333 |
C3 | C7 | 1.529727 |
C3 | C5 | 1.508245 |
C4 | C8 | 1.532010 |
C4 | H24 | 1.094100 |
C4 | H25 | 1.092642 |
C5 | C11 | 1.327645 |
C5 | H26 | 1.082221 |
C6 | C9 | 1.395434 |
C6 | C13 | 1.387432 |
C7 | H29 | 1.090876 |
C7 | H28 | 1.090747 |
C7 | H27 | 1.090391 |
C8 | C18 | 1.499577 |
C8 | H31 | 1.093858 |
C8 | H30 | 1.088541 |
C9 | C11 | 1.457000 |
C9 | C15 | 1.393989 |
C10 | C12 | 1.505591 |
C10 | C16 | 1.391766 |
C10 | C13 | 1.387100 |
C11 | H32 | 1.081367 |
C12 | C14 | 1.530263 |
C12 | H33 | 1.093435 |
C12 | H34 | 1.092954 |
C13 | H35 | 1.082525 |
C14 | C17 | 1.522916 |
C14 | H36 | 1.094591 |
C14 | H37 | 1.094323 |
C15 | C16 | 1.386761 |
C16 | H38 | 1.085575 |
C17 | C19 | 1.524003 |
C17 | H39 | 1.095774 |
C17 | H40 | 1.095650 |
C18 | C20 | 1.330876 |
C18 | H41 | 1.088771 |
C19 | C21 | 1.522991 |
C19 | H42 | 1.094342 |
C19 | H43 | 1.094252 |
C20 | C22 | 1.502001 |
C20 | C23 | 1.500090 |
C21 | H44 | 1.092091 |
C21 | H45 | 1.092038 |
C21 | H46 | 1.090666 |
C22 | H50 | 1.094047 |
C22 | H49 | 1.093182 |
C22 | H48 | 1.089539 |
C23 | H51 | 1.093832 |
C23 | H52 | 1.092969 |
C23 | H53 | 1.087026 |
Value | Units | |
---|---|---|
Total Energy | -962.76336179 | Eh |
Nuclear Repulsion | 1948.65506718 | Eh |
Electronic Energy | -2911.41842897 | Eh |
One Electron Energy | -5182.60491563 | Eh |
Two Electron Energy | 2271.18648666 | Eh |
Potential Energy | -1924.86210424 | Eh |
Kinetic Energy | 962.09874245 | Eh |
Virial Ratio | 2.00069080 | |
DLPNO-CCSD(T) CCSD Energy | -966.85488365 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.03225612 | |
T1 diagnostic | 0.009937007 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -14.46231 | 14.02209 | -0.44022 |
y | 2.85660 | -3.20221 | -0.34560 |
z | -8.45629 | 8.57495 | 0.11866 |
μ [Debye] | 1.45421 |
Total Energy | -962.76336179 | Eh |
Nuclear Repulsion | 1948.65506718 | Eh |
DLPNO-CCSD(T) CCSD Energy | -966.85488365 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.03225612 |