Title: | bromobutide_CONF14_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/301964 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C15H22BrNO |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Br1 | C6 | 1.975905 |
O2 | C10 | 1.211246 |
N3 | C5 | 1.470264 |
N3 | C10 | 1.353484 |
N3 | H20 | 1.007662 |
C4 | C6 | 1.537273 |
C4 | C9 | 1.537042 |
C4 | C7 | 1.532003 |
C4 | C8 | 1.528419 |
C5 | C12 | 1.534944 |
C5 | C13 | 1.529404 |
C5 | C11 | 1.526835 |
C6 | C10 | 1.532406 |
C6 | H19 | 1.094485 |
C7 | H22 | 1.092250 |
C7 | H21 | 1.090727 |
C7 | H23 | 1.089388 |
C8 | H26 | 1.091561 |
C8 | H25 | 1.089929 |
C8 | H24 | 1.085719 |
C9 | H29 | 1.092831 |
C9 | H28 | 1.090925 |
C9 | H27 | 1.088650 |
C11 | C14 | 1.395824 |
C11 | C15 | 1.389616 |
C12 | H31 | 1.090132 |
C12 | H30 | 1.089731 |
C12 | H32 | 1.086660 |
C13 | H33 | 1.090494 |
C13 | H34 | 1.090313 |
C13 | H35 | 1.088005 |
C14 | C16 | 1.384745 |
C14 | H36 | 1.083388 |
C15 | C17 | 1.389076 |
C15 | H37 | 1.080911 |
C16 | C18 | 1.387604 |
C16 | H38 | 1.082190 |
C17 | C18 | 1.384101 |
C17 | H39 | 1.082111 |
C18 | H40 | 1.081913 |
Value | Units | |
---|---|---|
Total Energy | -3289.13567672 | Eh |
Nuclear Repulsion | 1781.83721234 | Eh |
Electronic Energy | -5070.97288906 | Eh |
One Electron Energy | -8094.93967744 | Eh |
Two Electron Energy | 3023.96678837 | Eh |
Potential Energy | -6571.22532552 | Eh |
Kinetic Energy | 3282.08964880 | Eh |
Virial Ratio | 2.00214681 | |
Dispersion correction | -0.020855412 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -22.25232 | 21.50531 | -0.74700 |
y | 26.30369 | -26.68896 | -0.38527 |
z | -15.08471 | 14.22412 | -0.86059 |
μ [Debye] | 3.05764 |
Total Energy | -3289.13567672 | Eh |
Nuclear Repulsion | 1781.83721234 | Eh |
Dispersion correction | -0.020855412 | Eh |