Title: | myclobutanil_CONF25_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207571 |
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 | 1.730551 |
N2 | C8 | 1.439817 |
N2 | N3 | 1.337729 |
N2 | C18 | 1.335228 |
N3 | C20 | 1.306617 |
N4 | C20 | 1.346573 |
N4 | C18 | 1.309628 |
N5 | C12 | 1.151509 |
C6 | C8 | 1.551563 |
C6 | C7 | 1.544914 |
C6 | C10 | 1.523304 |
C6 | C12 | 1.463591 |
C7 | C9 | 1.522895 |
C7 | H22 | 1.092079 |
C7 | H21 | 1.091588 |
C8 | H24 | 1.088900 |
C8 | H23 | 1.087608 |
C9 | C11 | 1.525756 |
C9 | H25 | 1.094218 |
C9 | H26 | 1.093537 |
C10 | C14 | 1.393503 |
C10 | C13 | 1.388624 |
C11 | C15 | 1.522061 |
C11 | H27 | 1.093890 |
C11 | H28 | 1.092399 |
C13 | C16 | 1.388234 |
C13 | H29 | 1.082086 |
C14 | C17 | 1.383745 |
C14 | H30 | 1.082551 |
C15 | H32 | 1.091900 |
C15 | H33 | 1.090894 |
C15 | H31 | 1.090567 |
C16 | C19 | 1.382999 |
C16 | H34 | 1.081104 |
C17 | C19 | 1.386483 |
C17 | H35 | 1.081061 |
C18 | H36 | 1.078800 |
C20 | H37 | 1.078656 |
CPCM Dielectric | -0.03015367Eh |
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 | -1261.10458839 | Eh |
Nuclear Repulsion | 1615.04636428 | Eh |
Electronic Energy | -2876.15095267 | Eh |
One Electron Energy | -4926.65509021 | Eh |
Two Electron Energy | 2050.50413754 | Eh |
Potential Energy | -2518.04497050 | Eh |
Kinetic Energy | 1256.94038212 | Eh |
Virial Ratio | 2.00331297 | |
Dispersion correction | -0.019057547 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 22.03574 | -22.54503 | -0.50930 |
y | -9.04484 | 10.50774 | 1.46290 |
z | -9.95208 | 8.85011 | -1.10196 |
μ [Debye] | 4.83194 |
Total Energy | -1261.10458839 | Eh |
CPCM Dielectric | -0.03015367 | Eh |
Nuclear Repulsion | 1615.04636428 | Eh |
Dispersion correction | -0.019057547 | Eh |