Title: | pyrisoxazole_RS_CONF27_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212767 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C16H17ClN2O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C20 | 1.728772 |
O2 | N3 | 1.420295 |
O2 | C7 | 1.407005 |
N3 | C5 | 1.471989 |
N3 | C11 | 1.440257 |
N4 | C19 | 1.326531 |
N4 | C13 | 1.321601 |
C5 | C6 | 1.543331 |
C5 | C9 | 1.530565 |
C5 | C8 | 1.515354 |
C6 | C7 | 1.547183 |
C6 | H21 | 1.090138 |
C6 | H22 | 1.089047 |
C7 | C10 | 1.508853 |
C7 | H23 | 1.093904 |
C8 | C13 | 1.398080 |
C8 | C12 | 1.386982 |
C9 | H25 | 1.090640 |
C9 | H24 | 1.090076 |
C9 | H26 | 1.089831 |
C10 | C15 | 1.390042 |
C10 | C14 | 1.389924 |
C11 | H28 | 1.095521 |
C11 | H29 | 1.089507 |
C11 | H27 | 1.089144 |
C12 | C16 | 1.387579 |
C12 | H30 | 1.081829 |
C13 | H31 | 1.084469 |
C14 | C17 | 1.385568 |
C14 | H32 | 1.084380 |
C15 | C18 | 1.386098 |
C15 | H33 | 1.080943 |
C16 | C19 | 1.383089 |
C16 | H34 | 1.081532 |
C17 | C20 | 1.384984 |
C17 | H35 | 1.081190 |
C18 | C20 | 1.385333 |
C18 | H36 | 1.081383 |
C19 | H37 | 1.084419 |
Value | Units | |
---|---|---|
Total Energy | -1264.87069804 | Eh |
Nuclear Repulsion | 1640.32943134 | Eh |
Electronic Energy | -2905.20012938 | Eh |
One Electron Energy | -4985.76561316 | Eh |
Two Electron Energy | 2080.56548378 | Eh |
Potential Energy | -2525.54929074 | Eh |
Kinetic Energy | 1260.67859269 | Eh |
Virial Ratio | 2.00332528 | |
Dispersion correction | -0.019180306 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 29.27775 | -27.57585 | 1.70190 |
y | 7.75862 | -7.60841 | 0.15021 |
z | 3.42738 | -2.58208 | 0.84530 |
μ [Debye] | 4.84516 |
Total Energy | -1264.87069804 | Eh |
Nuclear Repulsion | 1640.32943134 | Eh |
Dispersion correction | -0.019180306 | Eh |