Title: | Afidopyropen_CONF132_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351820 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C33H39NO9 |
Calculation type: | Single point |
Method: | DFT ( wb97x-d3 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C27 | 1.317546 |
O1 | C15 | 1.458011 |
O2 | C28 | 1.327977 |
O2 | C19 | 1.435482 |
O3 | C18 | 1.407255 |
O3 | H66 | 0.962966 |
O4 | C21 | 1.412813 |
O4 | H67 | 0.963870 |
O5 | C23 | 1.429015 |
O5 | C34 | 1.327501 |
O6 | C36 | 1.340948 |
O6 | C29 | 1.370253 |
O7 | C28 | 1.209439 |
O8 | C29 | 1.212945 |
O9 | C34 | 1.209194 |
N10 | C41 | 1.321626 |
N10 | C43 | 1.328554 |
C11 | C13 | 1.561897 |
C11 | C22 | 1.538865 |
C11 | C12 | 1.559875 |
C11 | C17 | 1.538043 |
C12 | C16 | 1.526815 |
C12 | C14 | 1.552567 |
C12 | H44 | 1.099659 |
C13 | C15 | 1.542064 |
C13 | C21 | 1.534532 |
C13 | H45 | 1.099459 |
C14 | C24 | 1.532475 |
C14 | C19 | 1.537783 |
C14 | C23 | 1.541429 |
C15 | C18 | 1.531627 |
C15 | C25 | 1.523027 |
C16 | H47 | 1.090487 |
C16 | C18 | 1.521809 |
C16 | H46 | 1.092129 |
C17 | C20 | 1.522823 |
C17 | H49 | 1.092676 |
C17 | H48 | 1.095961 |
C18 | H50 | 1.101217 |
C19 | C20 | 1.514466 |
C19 | H51 | 1.091970 |
C20 | H52 | 1.092496 |
C20 | H53 | 1.093229 |
C21 | H54 | 1.096618 |
C21 | C26 | 1.503093 |
C22 | H55 | 1.087802 |
C22 | H57 | 1.084776 |
C22 | H56 | 1.088699 |
C23 | H58 | 1.090848 |
C23 | H59 | 1.089427 |
C24 | H60 | 1.090830 |
C24 | H61 | 1.086597 |
C24 | H62 | 1.091147 |
C25 | H63 | 1.088089 |
C25 | H65 | 1.087460 |
C25 | H64 | 1.089112 |
C26 | C29 | 1.424140 |
C26 | C27 | 1.365751 |
C27 | C31 | 1.427574 |
C28 | C30 | 1.476534 |
C30 | C32 | 1.507765 |
C30 | H68 | 1.082362 |
C30 | C33 | 1.509409 |
C31 | H69 | 1.079944 |
C31 | C36 | 1.347069 |
C32 | H71 | 1.081812 |
C32 | H70 | 1.082308 |
C32 | C33 | 1.480166 |
C33 | H72 | 1.081815 |
C33 | H73 | 1.082435 |
C34 | C35 | 1.476447 |
C35 | H74 | 1.082292 |
C35 | C37 | 1.510849 |
C35 | C38 | 1.508900 |
C36 | C39 | 1.464633 |
C37 | H76 | 1.082015 |
C37 | H75 | 1.081980 |
C37 | C38 | 1.481009 |
C38 | H77 | 1.081912 |
C38 | H78 | 1.081984 |
C39 | C40 | 1.394685 |
C39 | C41 | 1.396530 |
C40 | H79 | 1.081411 |
C40 | C42 | 1.383292 |
C41 | H80 | 1.084054 |
C42 | H81 | 1.081192 |
C42 | C43 | 1.384842 |
C43 | H82 | 1.083951 |
CPCM Dielectric | -0.05977282Eh |
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 | -2013.00926924 | Eh |
Nuclear Repulsion | 5460.22719827 | Eh |
Electronic Energy | -7473.23646751 | Eh |
One Electron Energy | -13613.63039845 | Eh |
Two Electron Energy | 6140.39393094 | Eh |
Potential Energy | -4017.22562590 | Eh |
Kinetic Energy | 2004.21635666 | Eh |
Virial Ratio | 2.00438721 | |
Dispersion correction | -0.054849761 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 46.55830 | -44.33918 | 2.21913 |
y | 10.55025 | -10.83140 | -0.28116 |
z | -3.35491 | 3.34088 | -0.01403 |
μ [Debye] | 5.68577 |
Total Energy | -2013.00926924 | Eh |
Final Single Point Energy | -2013.064119 | |
CPCM Dielectric | -0.05977282 | Eh |
Nuclear Repulsion | 5460.22719827 | Eh |
Dispersion correction | -0.054849761 | Eh |