Title: | E066 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200287 |
Program: | Orca 4.2.1 - RELEASE |
Author: | von Wolff, Niklas |
Formula: | C9H17NO4 |
Calculation type: | Single point |
Method: | RKS |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C8 | 1.524854 |
C1 | O3 | 1.340207 |
C1 | O2 | 1.206661 |
O3 | C4 | 1.421369 |
C4 | H6 | 1.099056 |
C4 | H5 | 1.098450 |
C4 | H7 | 1.094505 |
C8 | C10 | 1.515173 |
C8 | N14 | 1.448374 |
C8 | H9 | 1.103049 |
C10 | H12 | 1.097901 |
C10 | H11 | 1.097571 |
C10 | H13 | 1.096744 |
N14 | C16 | 1.361799 |
N14 | H15 | 1.012702 |
C16 | O18 | 1.340537 |
C16 | O17 | 1.218799 |
O18 | C19 | 1.470591 |
C19 | C20 | 1.518736 |
C19 | C28 | 1.517846 |
C19 | C24 | 1.516577 |
C20 | H22 | 1.099843 |
C20 | H21 | 1.099163 |
C20 | H23 | 1.096271 |
C24 | H26 | 1.098769 |
C24 | H25 | 1.098745 |
C24 | H27 | 1.098264 |
C28 | H29 | 1.099357 |
C28 | H30 | 1.099271 |
C28 | H31 | 1.095740 |
CPCM Dielectric | -0.01468039Eh |
Parameters: |
|
Epsilon | 7.4257 |
Refrac | 1.3300 |
Epsilon function type | CPCM |
Radii (Å): |
|
C | 1.8500 |
O | 2.2940 |
H | 1.2000 |
N | 1.8900 |
Value | Units | |
---|---|---|
Total Energy | -708.92344562 | Eh |
Nuclear Repulsion | 1011.06035124 | Eh |
Electronic Energy | -1719.98379685 | Eh |
One Electron Energy | -2973.98086374 | Eh |
Two Electron Energy | 1253.99706689 | Eh |
Potential Energy | -1415.61557124 | Eh |
Kinetic Energy | 706.69212562 | Eh |
Virial Ratio | 2.00315741 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -11.85553 | 10.85863 | -0.99690 |
y | -1.87707 | 1.64156 | -0.23551 |
z | 0.63024 | -2.29112 | -1.66088 |
μ [Debye] | 4.95997 |
Total Energy | -708.92344562 | Eh |
CPCM Dielectric | -0.01468039 | Eh |
Nuclear Repulsion | 1011.06035124 | Eh |