Title: | bromobutide_CONF15_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/301963 |
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 | 1.974759 |
O2 | C10 | 1.214354 |
N3 | C5 | 1.470850 |
N3 | C10 | 1.347890 |
N3 | H20 | 1.007628 |
C4 | C6 | 1.545286 |
C4 | C9 | 1.536715 |
C4 | C7 | 1.530875 |
C4 | C8 | 1.527209 |
C5 | C13 | 1.535307 |
C5 | C12 | 1.529158 |
C5 | C11 | 1.527281 |
C6 | C10 | 1.532351 |
C6 | H19 | 1.091025 |
C7 | H23 | 1.091784 |
C7 | H22 | 1.091068 |
C7 | H21 | 1.089546 |
C8 | H25 | 1.091134 |
C8 | H24 | 1.090116 |
C8 | H26 | 1.089695 |
C9 | H29 | 1.090999 |
C9 | H27 | 1.090501 |
C9 | H28 | 1.090010 |
C11 | C15 | 1.395803 |
C11 | C14 | 1.389598 |
C12 | H30 | 1.090479 |
C12 | H32 | 1.090407 |
C12 | H31 | 1.087407 |
C13 | H35 | 1.090081 |
C13 | H34 | 1.089949 |
C13 | H33 | 1.086985 |
C14 | C16 | 1.388975 |
C14 | H36 | 1.080762 |
C15 | C17 | 1.384470 |
C15 | H37 | 1.083480 |
C16 | C18 | 1.384085 |
C16 | H38 | 1.082116 |
C17 | C18 | 1.387571 |
C17 | H39 | 1.082118 |
C18 | H40 | 1.081895 |
Value | Units | |
---|---|---|
Total Energy | -3289.13730471 | Eh |
Nuclear Repulsion | 1810.19474677 | Eh |
Electronic Energy | -5099.33205148 | Eh |
One Electron Energy | -8151.42163376 | Eh |
Two Electron Energy | 3052.08958228 | Eh |
Potential Energy | -6571.22483651 | Eh |
Kinetic Energy | 3282.08753180 | Eh |
Virial Ratio | 2.00214795 | |
Dispersion correction | -0.022229430 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -12.88363 | 12.44942 | -0.43421 |
y | -33.20421 | 32.47117 | -0.73304 |
z | 19.21861 | -19.83496 | -0.61634 |
μ [Debye] | 2.67285 |
Total Energy | -3289.13730471 | Eh |
Nuclear Repulsion | 1810.19474677 | Eh |
Dispersion correction | -0.022229430 | Eh |