Title: | Thiometon_CONF180_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/390471 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C6H15O2PS3 |
Calculation type: | Single point |
Method: | DFT ( wb97x-d3 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | P4 | 2.066290 |
S1 | C7 | 1.838815 |
S2 | C8 | 1.817665 |
S2 | C9 | 1.818064 |
S3 | P4 | 1.922898 |
P4 | O6 | 1.606867 |
P4 | O5 | 1.600686 |
O5 | C11 | 1.433856 |
O6 | C12 | 1.427340 |
C7 | H13 | 1.088187 |
C7 | H14 | 1.090551 |
C7 | C8 | 1.516620 |
C8 | H15 | 1.090616 |
C8 | H16 | 1.089559 |
C9 | H17 | 1.091606 |
C9 | H18 | 1.091932 |
C9 | C10 | 1.515704 |
C10 | H21 | 1.090119 |
C10 | H20 | 1.089967 |
C10 | H19 | 1.092126 |
C11 | H23 | 1.087020 |
C11 | H22 | 1.089816 |
C11 | H24 | 1.090805 |
C12 | H26 | 1.087243 |
C12 | H25 | 1.091468 |
C12 | H27 | 1.090540 |
CPCM Dielectric | -0.01785636Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
S | 2.4900 |
P | 2.1200 |
O | 1.6280 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1924.23875797 | Eh |
Nuclear Repulsion | 1271.70054555 | Eh |
Electronic Energy | -3195.93930352 | Eh |
One Electron Energy | -5182.31713249 | Eh |
Two Electron Energy | 1986.37782897 | Eh |
Potential Energy | -3843.85278289 | Eh |
Kinetic Energy | 1919.61402492 | Eh |
Virial Ratio | 2.00240920 | |
Dispersion correction | -0.012749352 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 10.09322 | -9.30430 | 0.78892 |
y | 3.13642 | -2.63015 | 0.50627 |
z | 15.11703 | -13.23667 | 1.88036 |
μ [Debye] | 5.34047 |
Total Energy | -1924.23875797 | Eh |
Final Single Point Energy | -1924.25150732 | |
CPCM Dielectric | -0.01785636 | Eh |
Nuclear Repulsion | 1271.70054555 | Eh |
Dispersion correction | -0.012749352 | Eh |