Title: | tolylfluanid_CONF25_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280070 |
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 | 1.765733 |
Cl2 | C19 | 1.751698 |
S3 | N8 | 1.712566 |
S3 | N9 | 1.620328 |
S3 | O7 | 1.449239 |
S3 | O6 | 1.443884 |
S4 | C19 | 1.808685 |
S4 | N8 | 1.684705 |
F5 | C19 | 1.343175 |
N8 | C10 | 1.431896 |
N9 | C14 | 1.457151 |
N9 | C15 | 1.455706 |
C10 | C12 | 1.390606 |
C10 | C11 | 1.387162 |
C11 | C16 | 1.387049 |
C11 | H20 | 1.082001 |
C12 | C17 | 1.384590 |
C12 | H21 | 1.081991 |
C13 | C18 | 1.498394 |
C13 | C17 | 1.394758 |
C13 | C16 | 1.392400 |
C14 | H24 | 1.091375 |
C14 | H22 | 1.089827 |
C14 | H23 | 1.085112 |
C15 | H26 | 1.091466 |
C15 | H25 | 1.089075 |
C15 | H27 | 1.086024 |
C16 | H28 | 1.083339 |
C17 | H29 | 1.083519 |
C18 | H30 | 1.092096 |
C18 | H31 | 1.090536 |
C18 | H32 | 1.089272 |
CPCM Dielectric | -0.02249652Eh |
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 | -2465.56878804 | Eh |
Nuclear Repulsion | 2284.87268654 | Eh |
Electronic Energy | -4750.44147459 | Eh |
One Electron Energy | -7942.85460693 | Eh |
Two Electron Energy | 3192.41313235 | Eh |
Potential Energy | -4925.15223345 | Eh |
Kinetic Energy | 2459.58344541 | Eh |
Virial Ratio | 2.00243348 | |
Dispersion correction | -0.020230931 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -43.55975 | 40.80385 | -2.75589 |
y | 6.86343 | -7.77619 | -0.91277 |
z | -3.23750 | 1.65838 | -1.57913 |
μ [Debye] | 8.40014 |
Total Energy | -2465.56878804 | Eh |
CPCM Dielectric | -0.02249652 | Eh |
Nuclear Repulsion | 2284.87268654 | Eh |
Dispersion correction | -0.020230931 | Eh |