Title: | /Benzylium/DLPNO-CCSDT pOtBu_Benzylium_2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197801 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C11H15O |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C2 | 1.435401 |
C1 | C6 | 1.431811 |
C1 | O14 | 1.282412 |
C2 | C3 | 1.344669 |
C2 | H7 | 1.081125 |
C3 | C4 | 1.445703 |
C3 | H8 | 1.083104 |
C4 | C5 | 1.443646 |
C4 | C11 | 1.345890 |
C5 | C6 | 1.349691 |
C5 | H9 | 1.083411 |
C6 | H10 | 1.076272 |
C11 | H12 | 1.083395 |
C11 | H13 | 1.083327 |
O14 | C15 | 1.504254 |
C15 | C24 | 1.519088 |
C15 | C20 | 1.519072 |
C15 | C16 | 1.518793 |
C16 | H17 | 1.089303 |
C16 | H18 | 1.089196 |
C16 | H19 | 1.089195 |
C20 | H21 | 1.089721 |
C20 | H23 | 1.089708 |
C20 | H22 | 1.087860 |
C24 | H25 | 1.089722 |
C24 | H26 | 1.089708 |
C24 | H27 | 1.087839 |
Value | Units | |
---|---|---|
Total Energy | -500.09023512 | Eh |
Nuclear Repulsion | 692.40292793 | Eh |
Electronic Energy | -1192.49316305 | Eh |
One Electron Energy | -2037.30256005 | Eh |
Two Electron Energy | 844.80939700 | Eh |
Potential Energy | -999.77985967 | Eh |
Kinetic Energy | 499.68962455 | Eh |
Virial Ratio | 2.00080172 | |
DLPNO-CCSD(T) CCSD Energy | -502.16251252 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -502.25511217 | |
T1 diagnostic | 0.013022889 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 9.96357 | -11.78669 | -1.82312 |
y | -3.40183 | 2.87824 | -0.52360 |
z | 0.00263 | -0.00190 | 0.00073 |
μ [Debye] | 4.82134 |
Total Energy | -500.09023512 | Eh |
Nuclear Repulsion | 692.40292793 | Eh |
DLPNO-CCSD(T) CCSD Energy | -502.16251252 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -502.25511217 |