Title: | /Relaxed_PES_Scans/4-tertbutoxybenzylium OtBu_Benzylium_Coarse_PES_Scan |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197774 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C11H15O |
Calculation type: | Geometry optimization Restricted |
Method: |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C6 | 1.464261 |
C1 | C2 | 1.463546 |
C1 | O14 | 1.230650 |
C2 | C3 | 1.337448 |
C2 | H7 | 1.081990 |
C3 | C4 | 1.456568 |
C3 | H8 | 1.083850 |
C4 | C5 | 1.456282 |
C4 | C11 | 1.338569 |
C5 | C6 | 1.337736 |
C5 | H9 | 1.083937 |
C6 | H10 | 1.082697 |
C11 | H13 | 1.082818 |
C11 | H12 | 1.082789 |
C15 | C24 | 1.462375 |
C15 | C16 | 1.461942 |
C15 | C20 | 1.437554 |
C16 | H17 | 1.102698 |
C16 | H18 | 1.088479 |
C16 | H19 | 1.088348 |
C20 | H21 | 1.136947 |
C20 | H23 | 1.088362 |
C20 | H22 | 1.087718 |
C24 | H25 | 1.102373 |
C24 | H26 | 1.090120 |
C24 | H27 | 1.086287 |
Value | Units | |
---|---|---|
Total Energy | -503.19198901 | Eh |
Nuclear Repulsion | 694.43216702 | Eh |
Electronic Energy | -1197.62415603 | Eh |
One Electron Energy | -2042.71866192 | Eh |
Two Electron Energy | 845.09450589 | Eh |
Potential Energy | -1004.05779626 | Eh |
Kinetic Energy | 500.86580725 | Eh |
Virial Ratio | 2.00464432 | |
Dispersion correction | -0.007685084 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 15.57746 | -11.78539 | 3.79207 |
y | -1.92399 | 1.36074 | -0.56325 |
z | 0.76970 | -0.50873 | 0.26097 |
μ [Debye] | 9.76698 |
Total Energy | -503.19198901 | Eh |
Nuclear Repulsion | 694.43216702 | Eh |
Dispersion correction | -0.007685084 | Eh |