Title: | validamycin_CONF72_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/276064 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C20H35NO13 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C17 | 1.421432 |
O1 | C23 | 1.378316 |
O2 | C19 | 1.409334 |
O2 | H52 | 0.963932 |
O3 | C20 | 1.412623 |
O3 | H53 | 0.967442 |
O4 | C30 | 1.418591 |
O4 | C23 | 1.413973 |
O5 | C22 | 1.416584 |
O5 | H57 | 0.963709 |
O6 | C24 | 1.407222 |
O6 | H60 | 0.974201 |
O7 | C25 | 1.401899 |
O7 | H63 | 0.976641 |
O8 | C26 | 1.409144 |
O8 | H64 | 0.963860 |
O9 | C27 | 1.409390 |
O9 | H65 | 0.962797 |
O10 | C29 | 1.407265 |
O10 | H66 | 0.962587 |
O11 | C31 | 1.413818 |
O11 | H67 | 0.963161 |
O12 | C33 | 1.407147 |
O12 | H68 | 0.962633 |
O13 | C34 | 1.412621 |
O13 | H69 | 0.962819 |
N14 | C21 | 1.463504 |
N14 | C15 | 1.459190 |
N14 | H42 | 1.013461 |
C15 | C18 | 1.525314 |
C15 | C19 | 1.522883 |
C15 | H35 | 1.100215 |
C16 | C18 | 1.528795 |
C16 | C22 | 1.528740 |
C16 | C17 | 1.527096 |
C16 | H36 | 1.095622 |
C17 | C20 | 1.530475 |
C17 | H37 | 1.100944 |
C18 | H38 | 1.095481 |
C18 | H39 | 1.092593 |
C19 | C20 | 1.525452 |
C19 | H40 | 1.101406 |
C20 | H41 | 1.099394 |
C21 | C24 | 1.534600 |
C21 | C28 | 1.499172 |
C21 | H43 | 1.094046 |
C22 | H45 | 1.096983 |
C22 | H44 | 1.092902 |
C23 | C25 | 1.525804 |
C23 | H46 | 1.103658 |
C24 | C26 | 1.524449 |
C24 | H47 | 1.096370 |
C25 | C27 | 1.522223 |
C25 | H48 | 1.102410 |
C26 | C31 | 1.520573 |
C26 | H49 | 1.102903 |
C27 | C29 | 1.523813 |
C27 | H50 | 1.102012 |
C28 | C32 | 1.332467 |
C28 | H51 | 1.086264 |
C29 | C30 | 1.528137 |
C29 | H54 | 1.099540 |
C30 | C33 | 1.519258 |
C30 | H55 | 1.101574 |
C31 | C32 | 1.507431 |
C31 | H56 | 1.101628 |
C32 | C34 | 1.505719 |
C33 | H59 | 1.098182 |
C33 | H58 | 1.090509 |
C34 | H62 | 1.096440 |
C34 | H61 | 1.091895 |
CPCM Dielectric | -0.07856874Eh |
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 | -1816.14384409 | Eh |
Nuclear Repulsion | 4092.54044085 | Eh |
Electronic Energy | -5908.68428494 | Eh |
One Electron Energy | -10632.77539184 | Eh |
Two Electron Energy | 4724.09110690 | Eh |
Potential Energy | -3624.53276457 | Eh |
Kinetic Energy | 1808.38892048 | Eh |
Virial Ratio | 2.00428831 | |
Dispersion correction | -0.042909449 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -3.72294 | 3.57927 | -0.14368 |
y | -6.73275 | 5.27099 | -1.46175 |
z | 3.81208 | -3.52473 | 0.28735 |
μ [Debye] | 3.80417 |
Total Energy | -1816.14384409 | Eh |
CPCM Dielectric | -0.07856874 | Eh |
Nuclear Repulsion | 4092.54044085 | Eh |
Dispersion correction | -0.042909449 | Eh |