Title: | kasugamycin_CONF16_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271141 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H25N3O9 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C13 | 1.419419 |
O1 | C19 | 1.391465 |
O2 | C23 | 1.434444 |
O2 | C19 | 1.412584 |
O3 | C14 | 1.408390 |
O3 | H39 | 0.971617 |
O4 | C15 | 1.408111 |
O4 | H40 | 0.962873 |
O5 | C16 | 1.411498 |
O5 | H41 | 0.963635 |
O6 | C17 | 1.410837 |
O6 | H42 | 0.962977 |
O7 | C18 | 1.410033 |
O7 | H43 | 0.964588 |
O8 | C26 | 1.315338 |
O8 | H51 | 0.970160 |
O9 | C26 | 1.206132 |
N10 | C20 | 1.453174 |
N10 | H47 | 1.012915 |
N10 | H48 | 1.012884 |
N11 | C22 | 1.441523 |
N11 | C25 | 1.272189 |
N12 | C25 | 1.349643 |
N12 | H50 | 1.005975 |
N12 | H49 | 1.005875 |
C13 | C14 | 1.532615 |
C13 | C15 | 1.524902 |
C13 | H27 | 1.099680 |
C14 | C16 | 1.526618 |
C14 | H28 | 1.101264 |
C15 | C17 | 1.523234 |
C15 | H29 | 1.102256 |
C16 | C18 | 1.520110 |
C16 | H30 | 1.099948 |
C17 | C18 | 1.526737 |
C17 | H31 | 1.100383 |
C18 | H32 | 1.095623 |
C19 | C20 | 1.531045 |
C19 | H33 | 1.097842 |
C20 | C21 | 1.525095 |
C20 | H34 | 1.092939 |
C21 | C22 | 1.532496 |
C21 | H36 | 1.092788 |
C21 | H35 | 1.091911 |
C22 | C23 | 1.529349 |
C22 | H37 | 1.102363 |
C23 | C24 | 1.511864 |
C23 | H38 | 1.097551 |
C24 | H45 | 1.092002 |
C24 | H46 | 1.091282 |
C24 | H44 | 1.089367 |
C25 | C26 | 1.511962 |
CPCM Dielectric | -0.06448705Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1390.06486816 | Eh |
Nuclear Repulsion | 2666.05176658 | Eh |
Electronic Energy | -4056.11663475 | Eh |
One Electron Energy | -7206.23677125 | Eh |
Two Electron Energy | 3150.12013650 | Eh |
Potential Energy | -2774.25615176 | Eh |
Kinetic Energy | 1384.19128359 | Eh |
Virial Ratio | 2.00424333 | |
Dispersion correction | -0.029239074 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -5.46972 | 5.87508 | 0.40535 |
y | 6.48128 | -5.66164 | 0.81964 |
z | 4.63599 | -3.96959 | 0.66640 |
μ [Debye] | 2.87595 |
Total Energy | -1390.06486816 | Eh |
CPCM Dielectric | -0.06448705 | Eh |
Nuclear Repulsion | 2666.05176658 | Eh |
Dispersion correction | -0.029239074 | Eh |