Title: | benomyl_CONF91_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/397170 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H18N4O3 |
Calculation type: | Single point |
Method: | DFT ( wb97x-d3 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C14 | 1.216367 |
O2 | C21 | 1.422596 |
O2 | C20 | 1.329169 |
O3 | C20 | 1.220194 |
N4 | C10 | 1.404341 |
N4 | C14 | 1.425141 |
N4 | C13 | 1.381970 |
N5 | C9 | 1.449819 |
N5 | H28 | 1.019216 |
N5 | C14 | 1.326441 |
N6 | C13 | 1.341475 |
N6 | C12 | 1.377036 |
N6 | H39 | 1.010929 |
N7 | C20 | 1.357379 |
N7 | C13 | 1.303937 |
C8 | C9 | 1.520508 |
C8 | H22 | 1.094149 |
C8 | H23 | 1.095067 |
C8 | C11 | 1.524552 |
C9 | H24 | 1.093602 |
C9 | H25 | 1.092721 |
C10 | C15 | 1.387015 |
C10 | C12 | 1.393599 |
C11 | H26 | 1.092689 |
C11 | H27 | 1.094247 |
C11 | C17 | 1.522300 |
C12 | C16 | 1.381381 |
C15 | C18 | 1.390305 |
C15 | H29 | 1.076760 |
C16 | H30 | 1.081602 |
C16 | C19 | 1.387136 |
C17 | H33 | 1.091001 |
C17 | H32 | 1.092213 |
C17 | H31 | 1.091103 |
C18 | C19 | 1.392033 |
C18 | H34 | 1.081760 |
C19 | H35 | 1.081692 |
C21 | H38 | 1.090736 |
C21 | H36 | 1.090769 |
C21 | H37 | 1.087178 |
CPCM Dielectric | -0.02505485Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -989.20710325 | Eh |
Nuclear Repulsion | 1673.85554926 | Eh |
Electronic Energy | -2663.06265250 | Eh |
One Electron Energy | -4670.44838900 | Eh |
Two Electron Energy | 2007.38573650 | Eh |
Potential Energy | -1974.23774605 | Eh |
Kinetic Energy | 985.03064280 | Eh |
Virial Ratio | 2.00423993 | |
Dispersion correction | -0.015480668 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 23.79005 | -23.55010 | 0.23995 |
y | -12.60209 | 13.65363 | 1.05154 |
z | 0.18840 | -0.15930 | 0.02911 |
μ [Debye] | 2.74252 |
Total Energy | -989.20710325 | Eh |
Final Single Point Energy | -989.22258391 | |
CPCM Dielectric | -0.02505485 | Eh |
Nuclear Repulsion | 1673.85554926 | Eh |
Dispersion correction | -0.015480668 | Eh |