Title: | ipflufenoquin_CONF24_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/278123 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C19H16F3NO2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C2 | 1.399771 |
C1 | C5 | 1.367029 |
C1 | F10 | 1.333011 |
C2 | C3 | 1.367787 |
C2 | H11 | 1.081592 |
C3 | C4 | 1.408802 |
C3 | H12 | 1.082017 |
C4 | C6 | 1.413403 |
C4 | C9 | 1.411886 |
C5 | C6 | 1.410844 |
C5 | F13 | 1.324391 |
C6 | N8 | 1.348291 |
C7 | C14 | 1.427059 |
C7 | C9 | 1.362702 |
C7 | O15 | 1.355753 |
N8 | C14 | 1.300618 |
C9 | H16 | 1.083217 |
C14 | C17 | 1.496175 |
O15 | C30 | 1.368828 |
C17 | H20 | 1.091405 |
C17 | H18 | 1.090879 |
C17 | H19 | 1.086492 |
C21 | C31 | 1.544896 |
C21 | C22 | 1.397664 |
C21 | C30 | 1.396807 |
C22 | C24 | 1.376676 |
C22 | F23 | 1.348522 |
C24 | C26 | 1.384636 |
C24 | H25 | 1.081301 |
C26 | C28 | 1.378674 |
C26 | H27 | 1.081066 |
C28 | C30 | 1.391919 |
C28 | H29 | 1.082175 |
C31 | C33 | 1.532771 |
C31 | C32 | 1.527628 |
C31 | O40 | 1.412341 |
C32 | H35 | 1.089978 |
C32 | H34 | 1.089660 |
C32 | H36 | 1.085669 |
C33 | H37 | 1.091154 |
C33 | H38 | 1.090654 |
C33 | H39 | 1.090153 |
O40 | H41 | 0.959188 |
Value | Units | |
---|---|---|
Total Energy | -1238.49834258 | Eh |
Nuclear Repulsion | 2195.70668236 | Eh |
Electronic Energy | -3434.20502494 | Eh |
One Electron Energy | -6057.79861360 | Eh |
Two Electron Energy | 2623.59358867 | Eh |
Potential Energy | -2472.08041136 | Eh |
Kinetic Energy | 1233.58206879 | Eh |
Virial Ratio | 2.00398536 | |
Dispersion correction | -0.021214352 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -28.46920 | 26.82508 | -1.64413 |
y | 8.18854 | -9.04102 | -0.85248 |
z | -0.83342 | 0.29146 | -0.54196 |
μ [Debye] | 4.90481 |
Total Energy | -1238.49834258 | Eh |
Nuclear Repulsion | 2195.70668236 | Eh |
Dispersion correction | -0.021214352 | Eh |