Title: | 3-BrQ_ACN_2a_Ehigh |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216807 |
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 | 1.870538 |
N2 | C4 | 1.362398 |
N2 | C11 | 1.315782 |
N2 | H18 | 1.033129 |
C3 | C5 | 1.415036 |
C3 | C4 | 1.408315 |
C3 | C6 | 1.407119 |
C4 | C7 | 1.404762 |
C5 | C8 | 1.362998 |
C5 | H13 | 1.082259 |
C6 | C10 | 1.370160 |
C6 | H12 | 1.082923 |
C7 | C9 | 1.365238 |
C7 | H14 | 1.082061 |
C8 | C9 | 1.412455 |
C8 | H15 | 1.081552 |
C9 | H16 | 1.081896 |
C10 | C11 | 1.393550 |
C11 | H17 | 1.080911 |
C19 | C21 | 1.452071 |
C19 | N20 | 1.144814 |
C21 | H22 | 1.088631 |
C21 | H23 | 1.088626 |
C21 | H24 | 1.088606 |
C25 | C27 | 1.454581 |
C25 | N26 | 1.146533 |
C27 | H30 | 1.088521 |
C27 | H28 | 1.088516 |
C27 | H29 | 1.088498 |
Value | Units | |
---|---|---|
Total Energy | -3235.69003555 | Eh |
Nuclear Repulsion | 1382.01865245 | Eh |
Electronic Energy | -4617.70868800 | Eh |
One Electron Energy | -7212.05820197 | Eh |
Two Electron Energy | 2594.34951398 | Eh |
Potential Energy | -6470.68333998 | Eh |
Kinetic Energy | 3234.99330443 | Eh |
Virial Ratio | 2.00021537 | |
DLPNO-CCSD(T) CCSD Energy | -3238.63198155 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -3238.77357822 | |
T1 diagnostic | 0.011903196 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 43.99010 | -41.01937 | 2.97073 |
y | 9.12569 | -9.45497 | -0.32928 |
z | 25.77241 | -24.69359 | 1.07881 |
μ [Debye] | 8.07697 |
Total Energy | -3235.69003555 | Eh |
Nuclear Repulsion | 1382.01865245 | Eh |
DLPNO-CCSD(T) CCSD Energy | -3238.63198155 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -3238.77357822 |