Title: | amisulbrom_CONF24_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/239408 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C13H13BrFN5O4S2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Br1 | C17 | 1.859800 |
S2 | C18 | 1.762294 |
S2 | N9 | 1.682730 |
S2 | O5 | 1.440753 |
S2 | O6 | 1.438889 |
S3 | N10 | 1.759745 |
S3 | N12 | 1.596258 |
S3 | O7 | 1.438336 |
S3 | O8 | 1.436601 |
F4 | C22 | 1.342376 |
N9 | C15 | 1.413851 |
N9 | C14 | 1.400877 |
N10 | C24 | 1.347133 |
N10 | N11 | 1.327963 |
N11 | C18 | 1.302453 |
N12 | C25 | 1.461533 |
N12 | C26 | 1.460038 |
N13 | C18 | 1.340159 |
N13 | C24 | 1.306033 |
C14 | C16 | 1.399204 |
C14 | C19 | 1.389873 |
C15 | C20 | 1.482480 |
C15 | C17 | 1.354506 |
C16 | C17 | 1.431295 |
C16 | C21 | 1.391125 |
C19 | C22 | 1.378545 |
C19 | H27 | 1.079859 |
C20 | H29 | 1.089629 |
C20 | H28 | 1.088447 |
C20 | H30 | 1.087495 |
C21 | C23 | 1.380680 |
C21 | H31 | 1.081840 |
C22 | C23 | 1.389432 |
C23 | H32 | 1.081669 |
C24 | H33 | 1.078128 |
C25 | H34 | 1.089674 |
C25 | H36 | 1.088172 |
C25 | H35 | 1.084755 |
C26 | H38 | 1.089061 |
C26 | H39 | 1.088114 |
C26 | H37 | 1.086298 |
CPCM Dielectric | -0.02667533Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Br | 3.0600 |
S | 2.4900 |
F | 1.7300 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -4548.40017222 | Eh |
Nuclear Repulsion | 3490.80334180 | Eh |
Electronic Energy | -8039.20351402 | Eh |
One Electron Energy | -13239.83449203 | Eh |
Two Electron Energy | 5200.63097802 | Eh |
Potential Energy | -9086.76006031 | Eh |
Kinetic Energy | 4538.35988809 | Eh |
Virial Ratio | 2.00221232 | |
Dispersion correction | -0.025714898 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -55.55467 | 54.84890 | -0.70577 |
y | -10.48916 | 12.19621 | 1.70705 |
z | 2.89875 | -2.29318 | 0.60558 |
μ [Debye] | 4.94107 |
Total Energy | -4548.40017222 | Eh |
CPCM Dielectric | -0.02667533 | Eh |
Nuclear Repulsion | 3490.8033418 | Eh |
Dispersion correction | -0.025714898 | Eh |