Title: | tolylfluanid_CONF24_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280071 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C10H13Cl2FN2O2S2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C19 | 1.765623 |
Cl2 | C19 | 1.752086 |
S3 | N8 | 1.712393 |
S3 | N9 | 1.620700 |
S3 | O7 | 1.448886 |
S3 | O6 | 1.444281 |
S4 | C19 | 1.807650 |
S4 | N8 | 1.685443 |
F5 | C19 | 1.343380 |
N8 | C10 | 1.431041 |
N9 | C14 | 1.457494 |
N9 | C15 | 1.454898 |
C10 | C11 | 1.389980 |
C10 | C12 | 1.387161 |
C11 | C16 | 1.384566 |
C11 | H20 | 1.082216 |
C12 | C17 | 1.386668 |
C12 | H21 | 1.082209 |
C13 | C18 | 1.498262 |
C13 | C16 | 1.394650 |
C13 | C17 | 1.392401 |
C14 | H24 | 1.091300 |
C14 | H22 | 1.089835 |
C14 | H23 | 1.085139 |
C15 | H27 | 1.091275 |
C15 | H26 | 1.089083 |
C15 | H25 | 1.085899 |
C16 | H28 | 1.083466 |
C17 | H29 | 1.083339 |
C18 | H32 | 1.092278 |
C18 | H30 | 1.090156 |
C18 | H31 | 1.089437 |
CPCM Dielectric | -0.02265616Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
S | 2.4900 |
F | 1.7300 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -2465.56900383 | Eh |
Nuclear Repulsion | 2283.82137236 | Eh |
Electronic Energy | -4749.39037619 | Eh |
One Electron Energy | -7940.77992425 | Eh |
Two Electron Energy | 3191.38954806 | Eh |
Potential Energy | -4925.15489084 | Eh |
Kinetic Energy | 2459.58588701 | Eh |
Virial Ratio | 2.00243257 | |
Dispersion correction | -0.020119079 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -42.80818 | 40.06947 | -2.73871 |
y | 7.62859 | -8.31216 | -0.68357 |
z | -0.82323 | -0.78541 | -1.60864 |
μ [Debye] | 8.25811 |
Total Energy | -2465.56900383 | Eh |
CPCM Dielectric | -0.02265616 | Eh |
Nuclear Repulsion | 2283.82137236 | Eh |
Dispersion correction | -0.020119079 | Eh |