Title: | E068 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200285 |
Program: | Orca 4.2.1 - RELEASE |
Author: | von Wolff, Niklas |
Formula: | C5H10O3 |
Calculation type: | Single point |
Method: | RKS |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C8 | 1.501356 |
C1 | O3 | 1.342248 |
C1 | O2 | 1.208799 |
O3 | C4 | 1.423396 |
C4 | H5 | 1.098401 |
C4 | H6 | 1.098327 |
C4 | H7 | 1.094259 |
C8 | C11 | 1.514542 |
C8 | H9 | 1.101573 |
C8 | H10 | 1.099305 |
C11 | C13 | 1.512363 |
C11 | O17 | 1.420886 |
C11 | H12 | 1.108707 |
C13 | H15 | 1.100149 |
C13 | H16 | 1.099813 |
C13 | H14 | 1.099303 |
O17 | H18 | 0.965028 |
CPCM Dielectric | -0.01034120Eh |
Parameters: |
|
Epsilon | 7.4257 |
Refrac | 1.3300 |
Epsilon function type | CPCM |
Radii (Å): |
|
C | 1.8500 |
O | 2.2940 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -422.25839940 | Eh |
Nuclear Repulsion | 398.10422597 | Eh |
Electronic Energy | -820.36262537 | Eh |
One Electron Energy | -1364.80801354 | Eh |
Two Electron Energy | 544.44538817 | Eh |
Potential Energy | -843.23390633 | Eh |
Kinetic Energy | 420.97550693 | Eh |
Virial Ratio | 2.00304743 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 4.46522 | -3.97413 | 0.49110 |
y | -2.12369 | 1.62083 | -0.50286 |
z | -0.62995 | 0.48423 | -0.14572 |
μ [Debye] | 1.82458 |
Total Energy | -422.2583994 | Eh |
CPCM Dielectric | -0.0103412 | Eh |
Nuclear Repulsion | 398.10422597 | Eh |