Title: | ethoxisulfuron_CONF1536_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/225278 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C15H18N4O7S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | N9 | 1.643584 |
S1 | O2 | 1.612101 |
S1 | O4 | 1.439977 |
S1 | O5 | 1.435912 |
O2 | C13 | 1.388558 |
O3 | C19 | 1.424035 |
O3 | C14 | 1.337511 |
O6 | C26 | 1.424914 |
O6 | C23 | 1.319575 |
O7 | C27 | 1.425321 |
O7 | C24 | 1.319045 |
O8 | C20 | 1.208925 |
N9 | C20 | 1.372339 |
N9 | H34 | 1.031360 |
N10 | C21 | 1.378359 |
N10 | C20 | 1.375382 |
N10 | H35 | 1.011796 |
N11 | C23 | 1.330091 |
N11 | C21 | 1.323066 |
N12 | C24 | 1.325673 |
N12 | C21 | 1.318768 |
C13 | C14 | 1.397259 |
C13 | C15 | 1.378218 |
C14 | C16 | 1.391923 |
C15 | C17 | 1.388700 |
C15 | H28 | 1.082647 |
C16 | C18 | 1.389791 |
C16 | H29 | 1.081145 |
C17 | C18 | 1.384862 |
C17 | H30 | 1.081141 |
C18 | H31 | 1.082012 |
C19 | C22 | 1.506621 |
C19 | H33 | 1.094790 |
C19 | H32 | 1.094645 |
C22 | H36 | 1.090491 |
C22 | H37 | 1.089891 |
C22 | H38 | 1.089594 |
C23 | C25 | 1.384058 |
C24 | C25 | 1.390828 |
C25 | H39 | 1.080228 |
C26 | H40 | 1.091280 |
C26 | H41 | 1.090587 |
C26 | H42 | 1.086691 |
C27 | H43 | 1.090037 |
C27 | H45 | 1.090033 |
C27 | H44 | 1.086858 |
CPCM Dielectric | -0.03985932Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
S | 2.4900 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1726.39312444 | Eh |
Nuclear Repulsion | 2883.74751934 | Eh |
Electronic Energy | -4610.14064378 | Eh |
One Electron Energy | -8099.95222144 | Eh |
Two Electron Energy | 3489.81157766 | Eh |
Potential Energy | -3446.50809199 | Eh |
Kinetic Energy | 1720.11496756 | Eh |
Virial Ratio | 2.00364985 | |
Dispersion correction | -0.024865318 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -0.78685 | -0.17458 | -0.96143 |
y | -15.21737 | 12.80790 | -2.40947 |
z | 13.61373 | -10.68893 | 2.92480 |
μ [Debye] | 9.93720 |
Total Energy | -1726.39312444 | Eh |
CPCM Dielectric | -0.03985932 | Eh |
Nuclear Repulsion | 2883.74751934 | Eh |
Dispersion correction | -0.024865318 | Eh |