GENERAL INFO

Title: penconazole_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/207514
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C13H15Cl2N3
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C11 1.732979
Cl2 C17 1.728667
N3 C8 1.443589
N3 C16 1.334452
N3 N4 1.333555
N4 C18 1.307960
N5 C18 1.346830
N5 C16 1.311384
C6 C8 1.535227
C6 C7 1.534255
C6 C9 1.509311
C6 H19 1.092137
C7 C10 1.525091
C7 H21 1.095227
C7 H20 1.093387
C8 H22 1.090530
C8 H23 1.088741
C9 C12 1.394771
C9 C11 1.393589
C10 C13 1.521006
C10 H25 1.093856
C10 H24 1.093094
C11 C14 1.388239
C12 C15 1.383473
C12 H26 1.082765
C13 H27 1.091931
C13 H29 1.091928
C13 H28 1.090904
C14 C17 1.382364
C14 H30 1.081163
C15 C17 1.385040
C15 H31 1.081338
C16 H32 1.078977
C18 H33 1.079141

Solvation input

CPCM Dielectric -0.02218831Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1589.16626927 Eh
Nuclear Repulsion 1567.65712473 Eh
Electronic Energy -3156.82339400 Eh
One Electron Energy -5292.19952704 Eh
Two Electron Energy 2135.37613304 Eh
Potential Energy -3174.05772750 Eh
Kinetic Energy 1584.89145823 Eh
Virial Ratio 2.00269723
Dispersion correction -0.017444076 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -32.87287 31.89956 -0.97332
y 12.08771 -10.24557 1.84214
z -11.10773 9.71566 -1.39207
μ [Debye] 6.36905

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1589.16626927 Eh
CPCM Dielectric -0.02218831 Eh
Nuclear Repulsion 1567.65712473 Eh
Dispersion correction -0.017444076 Eh

Report data Creative Commons License
This HTML file Creative Commons License