Title: | bitertanol_RR_CONF93_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210509 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C20H23N3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C7 | 1.406408 |
O1 | H37 | 0.967835 |
O2 | C8 | 1.410067 |
O2 | C12 | 1.358978 |
N3 | C8 | 1.437149 |
N3 | N4 | 1.339431 |
N3 | C13 | 1.335695 |
N4 | C16 | 1.306822 |
N5 | C16 | 1.347662 |
N5 | C13 | 1.308925 |
C6 | C7 | 1.549339 |
C6 | C11 | 1.532295 |
C6 | C9 | 1.530426 |
C6 | C10 | 1.530081 |
C7 | C8 | 1.540241 |
C7 | H26 | 1.096676 |
C8 | H27 | 1.091636 |
C9 | H29 | 1.093326 |
C9 | H30 | 1.091944 |
C9 | H28 | 1.091186 |
C10 | H33 | 1.091748 |
C10 | H31 | 1.090912 |
C10 | H32 | 1.090392 |
C11 | H36 | 1.092398 |
C11 | H35 | 1.091323 |
C11 | H34 | 1.090087 |
C12 | C15 | 1.393246 |
C12 | C14 | 1.390393 |
C13 | H38 | 1.078556 |
C14 | C18 | 1.388444 |
C14 | H39 | 1.081512 |
C15 | C19 | 1.380796 |
C15 | H40 | 1.082474 |
C16 | H41 | 1.078264 |
C17 | C20 | 1.475619 |
C17 | C19 | 1.397596 |
C17 | C18 | 1.391470 |
C18 | H42 | 1.082510 |
C19 | H43 | 1.082567 |
C20 | C21 | 1.396464 |
C20 | C22 | 1.396408 |
C21 | C23 | 1.386853 |
C21 | H44 | 1.082898 |
C22 | C24 | 1.387107 |
C22 | H45 | 1.083014 |
C23 | C25 | 1.388504 |
C23 | H46 | 1.082169 |
C24 | C25 | 1.388536 |
C24 | H47 | 1.082184 |
C25 | H48 | 1.081949 |
CPCM Dielectric | -0.03802882Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1090.77442927 | Eh |
Nuclear Repulsion | 2129.29697002 | Eh |
Electronic Energy | -3220.07139929 | Eh |
One Electron Energy | -5711.10179815 | Eh |
Two Electron Energy | 2491.03039886 | Eh |
Potential Energy | -2176.78918119 | Eh |
Kinetic Energy | 1086.01475193 | Eh |
Virial Ratio | 2.00438270 | |
Dispersion correction | -0.024458071 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -11.19868 | 11.57646 | 0.37778 |
y | -15.91315 | 15.13634 | -0.77681 |
z | 7.02678 | -5.29919 | 1.72760 |
μ [Debye] | 4.90951 |
Total Energy | -1090.77442927 | Eh |
CPCM Dielectric | -0.03802882 | Eh |
Nuclear Repulsion | 2129.29697002 | Eh |
Dispersion correction | -0.024458071 | Eh |