Title: | 3-BrQ_ACN_0_Ehigh |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216810 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Haack, Alexander |
Formula: | C9H7BrN |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) TightPNO |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
Br1 | C10 | 1.866876 |
N2 | C4 | 1.367523 |
N2 | C11 | 1.325111 |
N2 | H18 | 1.011376 |
C3 | C5 | 1.416014 |
C3 | C4 | 1.411236 |
C3 | C6 | 1.405750 |
C4 | C7 | 1.402453 |
C5 | C8 | 1.362821 |
C5 | H13 | 1.082167 |
C6 | C10 | 1.376566 |
C6 | H12 | 1.083383 |
C7 | C9 | 1.366631 |
C7 | H14 | 1.082856 |
C8 | C9 | 1.412496 |
C8 | H15 | 1.081412 |
C9 | H16 | 1.081908 |
C10 | C11 | 1.390104 |
C11 | H17 | 1.081217 |
Value | Units | |
---|---|---|
Total Energy | -2971.69203572 | Eh |
Nuclear Repulsion | 786.19850901 | Eh |
Electronic Energy | -3757.89054473 | Eh |
One Electron Energy | -5668.60260450 | Eh |
Two Electron Energy | 1910.71205977 | Eh |
Potential Energy | -5942.97566261 | Eh |
Kinetic Energy | 2971.28362689 | Eh |
Virial Ratio | 2.00013745 | |
DLPNO-CCSD(T) CCSD Energy | -2973.57014189 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -2973.66378745 | |
T1 diagnostic | 0.011941625 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 39.29724 | -36.80420 | 2.49303 |
y | 3.01922 | -1.81176 | 1.20746 |
z | 0.00044 | -0.00041 | 0.00003 |
μ [Debye] | 7.04090 |
Total Energy | -2971.69203572 | Eh |
Nuclear Repulsion | 786.19850901 | Eh |
DLPNO-CCSD(T) CCSD Energy | -2973.57014189 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -2973.66378745 |