Title: | acetamiprid_CONF12_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/316420 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C10H11ClN4 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C14 | 1.735656 |
N2 | C6 | 1.454716 |
N2 | C9 | 1.450212 |
N2 | C8 | 1.331398 |
N3 | C11 | 1.328477 |
N3 | C14 | 1.308694 |
N4 | C8 | 1.308907 |
N4 | C15 | 1.305318 |
N5 | C15 | 1.161776 |
C6 | C7 | 1.504212 |
C6 | H17 | 1.091045 |
C6 | H16 | 1.090804 |
C7 | C10 | 1.390817 |
C7 | C11 | 1.386403 |
C8 | C12 | 1.495681 |
C9 | H18 | 1.091244 |
C9 | H20 | 1.089517 |
C9 | H19 | 1.084190 |
C10 | C13 | 1.382793 |
C10 | H21 | 1.082878 |
C11 | H22 | 1.084869 |
C12 | H24 | 1.090691 |
C12 | H25 | 1.089884 |
C12 | H23 | 1.087037 |
C13 | C14 | 1.386055 |
C13 | H26 | 1.080750 |
CPCM Dielectric | -0.04270877Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1066.95572433 | Eh |
Nuclear Repulsion | 1028.83844485 | Eh |
Electronic Energy | -2095.79416918 | Eh |
One Electron Energy | -3498.50136911 | Eh |
Two Electron Energy | 1402.70719993 | Eh |
Potential Energy | -2130.60008465 | Eh |
Kinetic Energy | 1063.64436032 | Eh |
Virial Ratio | 2.00311322 | |
Dispersion correction | -0.011286238 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 20.65000 | -19.84488 | 0.80511 |
y | -17.32915 | 12.13724 | -5.19191 |
z | 6.27131 | -4.06909 | 2.20222 |
μ [Debye] | 14.48020 |
Total Energy | -1066.95572433 | Eh |
CPCM Dielectric | -0.04270877 | Eh |
Nuclear Repulsion | 1028.83844485 | Eh |
Dispersion correction | -0.011286238 | Eh |