Title: | benomyl_CONF7_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251801 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C14H18N4O3 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C14 | 1.218429 |
O2 | C21 | 1.423714 |
O2 | C20 | 1.330880 |
O3 | C20 | 1.221461 |
N4 | C14 | 1.425865 |
N4 | C10 | 1.404882 |
N4 | C13 | 1.382849 |
N5 | C9 | 1.450660 |
N5 | C14 | 1.327075 |
N5 | H28 | 1.018793 |
N6 | C12 | 1.377856 |
N6 | C13 | 1.340579 |
N6 | H39 | 1.010362 |
N7 | C20 | 1.356671 |
N7 | C13 | 1.304968 |
C8 | C11 | 1.524778 |
C8 | C9 | 1.521332 |
C8 | H23 | 1.093892 |
C8 | H22 | 1.093426 |
C9 | H25 | 1.093080 |
C9 | H24 | 1.087483 |
C10 | C12 | 1.392549 |
C10 | C15 | 1.386905 |
C11 | C17 | 1.520995 |
C11 | H27 | 1.094064 |
C11 | H26 | 1.093966 |
C12 | C16 | 1.381077 |
C15 | C18 | 1.390219 |
C15 | H29 | 1.076432 |
C16 | C19 | 1.386970 |
C16 | H30 | 1.081205 |
C17 | H31 | 1.091469 |
C17 | H32 | 1.091356 |
C17 | H33 | 1.090451 |
C18 | C19 | 1.392253 |
C18 | H34 | 1.081402 |
C19 | H35 | 1.081253 |
C21 | H36 | 1.090191 |
C21 | H38 | 1.090173 |
C21 | H37 | 1.086408 |
CPCM Dielectric | -0.02969630Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -989.19726596 | Eh |
Nuclear Repulsion | 1702.37524896 | Eh |
Electronic Energy | -2691.57251492 | Eh |
One Electron Energy | -4727.56963290 | Eh |
Two Electron Energy | 2035.99711798 | Eh |
Potential Energy | -1974.22853463 | Eh |
Kinetic Energy | 985.03126866 | Eh |
Virial Ratio | 2.00422930 | |
Dispersion correction | -0.016486475 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 23.89162 | -23.63674 | 0.25488 |
y | -6.04014 | 7.13322 | 1.09308 |
z | 3.57665 | -3.46456 | 0.11209 |
μ [Debye] | 2.86711 |
Total Energy | -989.19726596 | Eh |
CPCM Dielectric | -0.0296963 | Eh |
Nuclear Repulsion | 1702.37524896 | Eh |
Dispersion correction | -0.016486475 | Eh |