Title: | Chlorfenapyr_CONF7_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343156 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C15H11BrClF3N2O |
Calculation type: | Single point |
Method: | DFT ( wb97x-d3 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Br1 | C13 | 1.853381 |
Cl2 | C22 | 1.728726 |
F3 | C15 | 1.333887 |
F4 | C15 | 1.338293 |
F5 | C15 | 1.334170 |
O6 | C12 | 1.384442 |
O6 | C18 | 1.428065 |
N7 | C9 | 1.354687 |
N7 | C10 | 1.380427 |
N7 | C12 | 1.470037 |
N8 | C21 | 1.154912 |
C9 | C14 | 1.462663 |
C9 | C11 | 1.384005 |
C10 | C13 | 1.367795 |
C10 | C15 | 1.490312 |
C11 | C13 | 1.412832 |
C11 | C21 | 1.408063 |
C12 | H24 | 1.086621 |
C12 | H25 | 1.089266 |
C14 | C16 | 1.394562 |
C14 | C17 | 1.393616 |
C16 | H26 | 1.082595 |
C16 | C19 | 1.384222 |
C17 | C20 | 1.384528 |
C17 | H27 | 1.082528 |
C18 | H28 | 1.095991 |
C18 | H29 | 1.089552 |
C18 | C23 | 1.513927 |
C19 | C22 | 1.386725 |
C19 | H30 | 1.081326 |
C20 | H31 | 1.081111 |
C20 | C22 | 1.385951 |
C23 | H32 | 1.090732 |
C23 | H33 | 1.090520 |
C23 | H34 | 1.090696 |
CPCM Dielectric | -0.03085644Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
Br | 3.0600 |
Cl | 2.3800 |
F | 1.7300 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -4097.00967586 | Eh |
Nuclear Repulsion | 2613.24413903 | Eh |
Electronic Energy | -6710.25381489 | Eh |
One Electron Energy | -10871.77478426 | Eh |
Two Electron Energy | 4161.52096936 | Eh |
Potential Energy | -8185.59277549 | Eh |
Kinetic Energy | 4088.58309963 | Eh |
Virial Ratio | 2.00206100 | |
Dispersion correction | -0.020267720 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 48.99080 | -47.48933 | 1.50148 |
y | 26.15365 | -23.76791 | 2.38574 |
z | -12.04357 | 11.78427 | -0.25930 |
μ [Debye] | 7.19532 |
Total Energy | -4097.00967586 | Eh |
Final Single Point Energy | -4097.02994358 | |
CPCM Dielectric | -0.03085644 | Eh |
Nuclear Repulsion | 2613.24413903 | Eh |
Dispersion correction | -0.020267720 | Eh |