Title: | myclobutanil_CONF27_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207570 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C15H17ClN4 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C19 | 1.730560 |
N2 | C8 | 1.439702 |
N2 | N3 | 1.338006 |
N2 | C18 | 1.335381 |
N3 | C20 | 1.306728 |
N4 | C20 | 1.346365 |
N4 | C18 | 1.309302 |
N5 | C12 | 1.151425 |
C6 | C8 | 1.552170 |
C6 | C7 | 1.545066 |
C6 | C10 | 1.523235 |
C6 | C12 | 1.463086 |
C7 | C9 | 1.522592 |
C7 | H21 | 1.092791 |
C7 | H22 | 1.089950 |
C8 | H24 | 1.088843 |
C8 | H23 | 1.087836 |
C9 | C11 | 1.526406 |
C9 | H25 | 1.095063 |
C9 | H26 | 1.092736 |
C10 | C14 | 1.393376 |
C10 | C13 | 1.388875 |
C11 | C15 | 1.522350 |
C11 | H28 | 1.093892 |
C11 | H27 | 1.092358 |
C13 | C16 | 1.387871 |
C13 | H29 | 1.081960 |
C14 | C17 | 1.384023 |
C14 | H30 | 1.082420 |
C15 | H32 | 1.091772 |
C15 | H31 | 1.090641 |
C15 | H33 | 1.090422 |
C16 | C19 | 1.383045 |
C16 | H34 | 1.081026 |
C17 | C19 | 1.386234 |
C17 | H35 | 1.080947 |
C18 | H36 | 1.078294 |
C20 | H37 | 1.078415 |
CPCM Dielectric | -0.03062709Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1261.10465414 | Eh |
Nuclear Repulsion | 1613.41472800 | Eh |
Electronic Energy | -2874.51938214 | Eh |
One Electron Energy | -4923.49900126 | Eh |
Two Electron Energy | 2048.97961912 | Eh |
Potential Energy | -2518.04846801 | Eh |
Kinetic Energy | 1256.94381387 | Eh |
Virial Ratio | 2.00331028 | |
Dispersion correction | -0.018968677 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 23.61360 | -24.32943 | -0.71583 |
y | -10.94404 | 12.43556 | 1.49152 |
z | -8.79804 | 7.56541 | -1.23263 |
μ [Debye] | 5.24402 |
Total Energy | -1261.10465414 | Eh |
CPCM Dielectric | -0.03062709 | Eh |
Nuclear Repulsion | 1613.414728 | Eh |
Dispersion correction | -0.018968677 | Eh |