Title: | chlorotoluron_CONF1_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/245327 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C10H13ClN2O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C9 | 1.735746 |
O2 | C11 | 1.228917 |
N3 | C5 | 1.392584 |
N3 | C11 | 1.372785 |
N3 | H17 | 1.007515 |
N4 | C14 | 1.450329 |
N4 | C13 | 1.447876 |
N4 | C11 | 1.354774 |
C5 | C7 | 1.397499 |
C5 | C8 | 1.394951 |
C6 | C12 | 1.496278 |
C6 | C9 | 1.392427 |
C6 | C10 | 1.390223 |
C7 | C9 | 1.381037 |
C7 | H15 | 1.083051 |
C8 | C10 | 1.386992 |
C8 | H16 | 1.075876 |
C10 | H18 | 1.083099 |
C12 | H21 | 1.091099 |
C12 | H19 | 1.091093 |
C12 | H20 | 1.088606 |
C13 | H24 | 1.090988 |
C13 | H23 | 1.090963 |
C13 | H22 | 1.084248 |
C14 | H25 | 1.092117 |
C14 | H26 | 1.091995 |
C14 | H27 | 1.086117 |
CPCM Dielectric | -0.02964536Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1033.92281102 | Eh |
Nuclear Repulsion | 959.68297601 | Eh |
Electronic Energy | -1993.60578703 | Eh |
One Electron Energy | -3319.23829826 | Eh |
Two Electron Energy | 1325.63251123 | Eh |
Potential Energy | -2064.62791143 | Eh |
Kinetic Energy | 1030.70510040 | Eh |
Virial Ratio | 2.00312185 | |
Dispersion correction | -0.009871952 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -17.11025 | 16.01813 | -1.09212 |
y | -2.85377 | 4.77756 | 1.92378 |
z | -0.01244 | 0.01248 | 0.00004 |
μ [Debye] | 5.62287 |
Total Energy | -1033.92281102 | Eh |
CPCM Dielectric | -0.02964536 | Eh |
Nuclear Repulsion | 959.68297601 | Eh |
Dispersion correction | -0.009871952 | Eh |