Title: | amisulbrom_CONF27_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/239488 |
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 | 1.858936 |
S2 | C18 | 1.765957 |
S2 | N9 | 1.693651 |
S2 | O6 | 1.436623 |
S2 | O5 | 1.434432 |
S3 | N10 | 1.756228 |
S3 | N12 | 1.613417 |
S3 | O8 | 1.436649 |
S3 | O7 | 1.430831 |
F4 | C22 | 1.340996 |
N9 | C15 | 1.411331 |
N9 | C14 | 1.398542 |
N10 | C24 | 1.350949 |
N10 | N11 | 1.329510 |
N11 | C18 | 1.305446 |
N12 | C26 | 1.460441 |
N12 | C25 | 1.457137 |
N13 | C18 | 1.344733 |
N13 | C24 | 1.305558 |
C14 | C16 | 1.400368 |
C14 | C19 | 1.390771 |
C15 | C20 | 1.484062 |
C15 | C17 | 1.355112 |
C16 | C17 | 1.430128 |
C16 | C21 | 1.390768 |
C19 | C22 | 1.378186 |
C19 | H27 | 1.078920 |
C20 | H28 | 1.089262 |
C20 | H29 | 1.087968 |
C20 | H30 | 1.086899 |
C21 | C23 | 1.380533 |
C21 | H31 | 1.081663 |
C22 | C23 | 1.390555 |
C23 | H32 | 1.081333 |
C24 | H33 | 1.077711 |
C25 | H35 | 1.093162 |
C25 | H34 | 1.088312 |
C25 | H36 | 1.085943 |
C26 | H38 | 1.089501 |
C26 | H39 | 1.088554 |
C26 | H37 | 1.084573 |
Value | Units | |
---|---|---|
Total Energy | -4548.37992046 | Eh |
Nuclear Repulsion | 3533.52923565 | Eh |
Electronic Energy | -8081.90915612 | Eh |
One Electron Energy | -13324.63601513 | Eh |
Two Electron Energy | 5242.72685901 | Eh |
Potential Energy | -9086.73396151 | Eh |
Kinetic Energy | 4538.35404105 | Eh |
Virial Ratio | 2.00220914 | |
Dispersion correction | -0.027224973 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -38.93930 | 38.51216 | -0.42714 |
y | 3.54019 | -2.33470 | 1.20549 |
z | -26.76429 | 28.04651 | 1.28222 |
μ [Debye] | 4.60322 |
Total Energy | -4548.37992046 | Eh |
Nuclear Repulsion | 3533.52923565 | Eh |
Dispersion correction | -0.027224973 | Eh |