Title: | fluthiacet-methyl_CONF51_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/288344 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C15H15ClFN3O3S2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C22 | 1.722934 |
S2 | C16 | 1.778574 |
S2 | C15 | 1.768459 |
S3 | C23 | 1.823893 |
S3 | C20 | 1.767222 |
F4 | C19 | 1.333945 |
O5 | C16 | 1.209424 |
O6 | C25 | 1.429190 |
O6 | C24 | 1.322090 |
O7 | C24 | 1.207211 |
N8 | C13 | 1.463119 |
N8 | N9 | 1.392130 |
N8 | C15 | 1.360070 |
N9 | C14 | 1.462659 |
N9 | C16 | 1.344104 |
N10 | C17 | 1.380037 |
N10 | C15 | 1.271756 |
C11 | C12 | 1.518736 |
C11 | C13 | 1.515270 |
C11 | H26 | 1.092804 |
C11 | H27 | 1.090254 |
C12 | C14 | 1.515233 |
C12 | H28 | 1.092676 |
C12 | H29 | 1.090281 |
C13 | H31 | 1.093900 |
C13 | H30 | 1.085655 |
C14 | H33 | 1.092983 |
C14 | H32 | 1.086616 |
C17 | C19 | 1.396273 |
C17 | C18 | 1.394769 |
C18 | C20 | 1.392880 |
C18 | H34 | 1.082299 |
C19 | C21 | 1.375417 |
C20 | C22 | 1.391799 |
C21 | C22 | 1.385707 |
C21 | H35 | 1.082022 |
C23 | C24 | 1.502611 |
C23 | H37 | 1.090247 |
C23 | H36 | 1.087704 |
C25 | H38 | 1.088893 |
C25 | H40 | 1.088821 |
C25 | H39 | 1.084943 |
CPCM Dielectric | -0.04148932Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
S | 2.4900 |
F | 1.7300 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -2327.13435438 | Eh |
Nuclear Repulsion | 2782.70313397 | Eh |
Electronic Energy | -5109.83748835 | Eh |
One Electron Energy | -8735.29509508 | Eh |
Two Electron Energy | 3625.45760672 | Eh |
Potential Energy | -4647.98276987 | Eh |
Kinetic Energy | 2320.84841549 | Eh |
Virial Ratio | 2.00270847 | |
Dispersion correction | -0.022500116 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 31.90017 | -30.09759 | 1.80258 |
y | 0.78139 | -2.89579 | -2.11440 |
z | -1.47530 | 0.67457 | -0.80073 |
μ [Debye] | 7.34978 |
Total Energy | -2327.13435438 | Eh |
CPCM Dielectric | -0.04148932 | Eh |
Nuclear Repulsion | 2782.70313397 | Eh |
Dispersion correction | -0.022500116 | Eh |