Title: | flupoxam_CONF161_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/295479 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C19H14ClF5N4O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C19 | 1.731251 |
F2 | C23 | 1.347866 |
F3 | C23 | 1.349450 |
F4 | C27 | 1.331668 |
F5 | C27 | 1.334527 |
F6 | C27 | 1.323399 |
O7 | C16 | 1.400163 |
O7 | C20 | 1.396220 |
O8 | C31 | 1.207597 |
N9 | C13 | 1.413286 |
N9 | C17 | 1.356418 |
N9 | N10 | 1.333484 |
N10 | C24 | 1.307978 |
N11 | C24 | 1.351039 |
N11 | C17 | 1.309959 |
N12 | C31 | 1.349949 |
N12 | H44 | 1.004589 |
N12 | H45 | 1.003831 |
C13 | C18 | 1.386286 |
C13 | C15 | 1.384074 |
C14 | C16 | 1.510664 |
C14 | C19 | 1.391190 |
C14 | C15 | 1.390158 |
C15 | H32 | 1.082422 |
C16 | H33 | 1.095820 |
C16 | H34 | 1.092883 |
C17 | C21 | 1.462994 |
C18 | C22 | 1.381302 |
C18 | H35 | 1.081028 |
C19 | C22 | 1.387398 |
C20 | C23 | 1.520858 |
C20 | H37 | 1.097965 |
C20 | H36 | 1.096368 |
C21 | C26 | 1.393658 |
C21 | C25 | 1.392052 |
C22 | H38 | 1.080862 |
C23 | C27 | 1.540395 |
C24 | C31 | 1.491681 |
C25 | C28 | 1.384906 |
C25 | H39 | 1.081702 |
C26 | C29 | 1.385560 |
C26 | H40 | 1.082389 |
C28 | C30 | 1.386768 |
C28 | H41 | 1.081479 |
C29 | C30 | 1.388050 |
C29 | H42 | 1.081952 |
C30 | H43 | 1.081261 |
Value | Units | |
---|---|---|
Total Energy | -2061.54122689 | Eh |
Nuclear Repulsion | 3359.21215528 | Eh |
Electronic Energy | -5420.75338216 | Eh |
One Electron Energy | -9515.14619831 | Eh |
Two Electron Energy | 4094.39281614 | Eh |
Potential Energy | -4116.47374383 | Eh |
Kinetic Energy | 2054.93251695 | Eh |
Virial Ratio | 2.00321602 | |
Dispersion correction | -0.025777197 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -30.64022 | 31.79406 | 1.15383 |
y | 4.87498 | -4.16068 | 0.71430 |
z | 1.81893 | -0.84254 | 0.97640 |
μ [Debye] | 4.24937 |
Total Energy | -2061.54122689 | Eh |
Nuclear Repulsion | 3359.21215528 | Eh |
Dispersion correction | -0.025777197 | Eh |