Title: | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_t_butylene_1 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197819 |
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 | C6 | 1.427673 |
C1 | C2 | 1.426474 |
C1 | O11 | 1.289192 |
C2 | C3 | 1.347697 |
C2 | H7 | 1.081181 |
C3 | C4 | 1.445620 |
C3 | H8 | 1.083184 |
C4 | C5 | 1.444706 |
C4 | C13 | 1.346798 |
C5 | C6 | 1.349049 |
C5 | H9 | 1.083271 |
C6 | H10 | 1.081470 |
O11 | H12 | 0.996016 |
C13 | H15 | 1.083469 |
C13 | H14 | 1.083437 |
C16 | C19 | 1.338193 |
C16 | H17 | 1.084973 |
C16 | H18 | 1.084973 |
C19 | C20 | 1.498740 |
C19 | C24 | 1.498739 |
C20 | H22 | 1.092439 |
C20 | H21 | 1.092013 |
C20 | H23 | 1.088670 |
C24 | H25 | 1.092439 |
C24 | H26 | 1.092014 |
C24 | H27 | 1.088670 |
Value | Units | |
---|---|---|
Total Energy | -500.07897760 | Eh |
Nuclear Repulsion | 641.17806781 | Eh |
Electronic Energy | -1141.25704541 | Eh |
One Electron Energy | -1935.29598438 | Eh |
Two Electron Energy | 794.03893896 | Eh |
Potential Energy | -999.74189245 | Eh |
Kinetic Energy | 499.66291485 | Eh |
Virial Ratio | 2.00083269 | |
DLPNO-CCSD(T) CCSD Energy | -502.14487304 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -502.23756781 | |
T1 diagnostic | 0.012872263 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -12.18397 | 14.88909 | 2.70512 |
y | -1.74699 | 1.38053 | -0.36646 |
z | -0.00008 | 0.00007 | -0.00001 |
μ [Debye] | 6.93868 |
Total Energy | -500.0789776 | Eh |
Nuclear Repulsion | 641.17806781 | Eh |
DLPNO-CCSD(T) CCSD Energy | -502.14487304 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -502.23756781 |