Title: | 3-BrQ_ACN_2d_Ehigh |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216804 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Haack, Alexander |
Formula: | C13H13BrN3 |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) TightPNO |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
Br1 | C10 | 1.870837 |
N2 | C4 | 1.363980 |
N2 | C11 | 1.319502 |
N2 | H18 | 1.035042 |
C3 | C5 | 1.416225 |
C3 | C4 | 1.411884 |
C3 | C6 | 1.405896 |
C4 | C7 | 1.404611 |
C5 | C8 | 1.362473 |
C5 | H13 | 1.082361 |
C6 | C10 | 1.373937 |
C6 | H12 | 1.083178 |
C7 | C9 | 1.365711 |
C7 | H14 | 1.082321 |
C8 | C9 | 1.413252 |
C8 | H15 | 1.081304 |
C9 | H16 | 1.081749 |
C10 | C11 | 1.392200 |
C11 | H17 | 1.081276 |
C19 | C21 | 1.454656 |
C19 | N20 | 1.146341 |
C21 | H23 | 1.088502 |
C21 | H22 | 1.088500 |
C21 | H24 | 1.088495 |
C25 | C27 | 1.451821 |
C25 | N26 | 1.144802 |
C27 | H28 | 1.088679 |
C27 | H29 | 1.088627 |
C27 | H30 | 1.088622 |
Value | Units | |
---|---|---|
Total Energy | -3235.68926190 | Eh |
Nuclear Repulsion | 1286.92378198 | Eh |
Electronic Energy | -4522.61304388 | Eh |
One Electron Energy | -7021.86321153 | Eh |
Two Electron Energy | 2499.25016765 | Eh |
Potential Energy | -6470.67071218 | Eh |
Kinetic Energy | 3234.98145028 | Eh |
Virial Ratio | 2.00021880 | |
DLPNO-CCSD(T) CCSD Energy | -3238.62840746 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -3238.76969804 | |
T1 diagnostic | 0.011913376 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 63.39626 | -61.43630 | 1.95996 |
y | 29.58550 | -26.83655 | 2.74896 |
z | 0.02523 | -0.02409 | 0.00114 |
μ [Debye] | 8.58142 |
Total Energy | -3235.6892619 | Eh |
Nuclear Repulsion | 1286.92378198 | Eh |
DLPNO-CCSD(T) CCSD Energy | -3238.62840746 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -3238.76969804 |