Title: | desmedipham_CONF28_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/245274 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C16H16N2O4 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C8 | 1.384573 |
O1 | C16 | 1.354589 |
O2 | C21 | 1.437218 |
O2 | C17 | 1.330213 |
O3 | C16 | 1.206954 |
O4 | C17 | 1.212768 |
N5 | C7 | 1.393799 |
N5 | C17 | 1.357474 |
N5 | H27 | 1.009955 |
N6 | C13 | 1.399781 |
N6 | C16 | 1.347956 |
N6 | H28 | 1.010206 |
C7 | C10 | 1.398167 |
C7 | C9 | 1.392348 |
C8 | C9 | 1.385862 |
C8 | C11 | 1.380347 |
C9 | H23 | 1.077819 |
C10 | C12 | 1.381546 |
C10 | H24 | 1.082980 |
C11 | C12 | 1.389024 |
C11 | H25 | 1.081385 |
C12 | H26 | 1.081379 |
C13 | C15 | 1.396132 |
C13 | C14 | 1.394122 |
C14 | C18 | 1.388794 |
C14 | H29 | 1.077466 |
C15 | C19 | 1.383808 |
C15 | H30 | 1.083606 |
C18 | C20 | 1.386179 |
C18 | H31 | 1.082128 |
C19 | C20 | 1.388599 |
C19 | H32 | 1.081849 |
C20 | H33 | 1.081469 |
C21 | C22 | 1.506737 |
C21 | H35 | 1.091468 |
C21 | H34 | 1.091144 |
C22 | H38 | 1.089959 |
C22 | H37 | 1.089901 |
C22 | H36 | 1.089607 |
CPCM Dielectric | -0.04304067Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1029.90747786 | Eh |
Nuclear Repulsion | 1651.93043067 | Eh |
Electronic Energy | -2681.83790853 | Eh |
One Electron Energy | -4683.69032936 | Eh |
Two Electron Energy | 2001.85242083 | Eh |
Potential Energy | -2055.49869971 | Eh |
Kinetic Energy | 1025.59122185 | Eh |
Virial Ratio | 2.00420855 | |
Dispersion correction | -0.013838465 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -9.40325 | 8.31023 | -1.09302 |
y | -9.57326 | 10.41397 | 0.84071 |
z | -0.30990 | -0.36316 | -0.67305 |
μ [Debye] | 3.90021 |
Total Energy | -1029.90747786 | Eh |
CPCM Dielectric | -0.04304067 | Eh |
Nuclear Repulsion | 1651.93043067 | Eh |
Dispersion correction | -0.013838465 | Eh |