Title: | fluopimomide_CONF16_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/273919 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C15H8ClF7N2O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C17 | 1.723528 |
F2 | C19 | 1.329283 |
F3 | C20 | 1.332152 |
F4 | C23 | 1.336100 |
F5 | C24 | 1.332247 |
F6 | C26 | 1.336163 |
F7 | C26 | 1.334776 |
F8 | C26 | 1.338853 |
O9 | C27 | 1.424680 |
O9 | C22 | 1.327888 |
O10 | C16 | 1.219560 |
N11 | C13 | 1.437101 |
N11 | C16 | 1.335898 |
N11 | H30 | 1.010092 |
N12 | C25 | 1.322698 |
N12 | C14 | 1.322518 |
C13 | C14 | 1.504104 |
C13 | H28 | 1.095859 |
C13 | H29 | 1.090908 |
C14 | C17 | 1.393631 |
C15 | C16 | 1.498440 |
C15 | C19 | 1.387924 |
C15 | C20 | 1.380978 |
C17 | C21 | 1.380269 |
C18 | C26 | 1.495913 |
C18 | C21 | 1.386985 |
C18 | C25 | 1.385799 |
C19 | C24 | 1.373584 |
C20 | C23 | 1.384817 |
C21 | H31 | 1.082090 |
C22 | C24 | 1.399677 |
C22 | C23 | 1.392507 |
C25 | H32 | 1.083575 |
C27 | H33 | 1.089916 |
C27 | H34 | 1.089526 |
C27 | H35 | 1.087098 |
CPCM Dielectric | -0.02992208Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
F | 1.7300 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1995.67674465 | Eh |
Nuclear Repulsion | 2641.05214722 | Eh |
Electronic Energy | -4636.72889187 | Eh |
One Electron Energy | -8003.44466200 | Eh |
Two Electron Energy | 3366.71577012 | Eh |
Potential Energy | -3985.26428632 | Eh |
Kinetic Energy | 1989.58754167 | Eh |
Virial Ratio | 2.00306054 | |
Dispersion correction | -0.015990412 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -15.18682 | 15.77847 | 0.59164 |
y | -2.00937 | 0.26665 | -1.74272 |
z | 1.46295 | -0.18803 | 1.27493 |
μ [Debye] | 5.69076 |
Total Energy | -1995.67674465 | Eh |
CPCM Dielectric | -0.02992208 | Eh |
Nuclear Repulsion | 2641.05214722 | Eh |
Dispersion correction | -0.015990412 | Eh |