GENERAL INFO

Title: penconazole_CONF78_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466733
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C13H16Cl2N3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Cl1 C11 1.734709
Cl2 C17 1.727889
N3 N4 1.336837
N3 C8 1.455330
N3 C16 1.322875
N4 H34 1.017125
N4 C18 1.319538
N5 C18 1.322348
N5 C16 1.325057
C6 H19 1.093155
C6 C9 1.510092
C6 C7 1.528174
C6 C8 1.535868
C7 H21 1.094023
C7 H20 1.093539
C7 C10 1.523407
C8 H23 1.088291
C8 H22 1.089251
C9 C11 1.394701
C9 C12 1.393954
C10 H25 1.092984
C10 H24 1.093723
C10 C13 1.520944
C11 C14 1.386114
C12 C15 1.384762
C12 H26 1.082533
C13 H28 1.091419
C13 H29 1.091648
C13 H27 1.090276
C14 C17 1.383389
C14 H30 1.081265
C15 H31 1.081151
C15 C17 1.383773
C16 H32 1.078797
C18 H33 1.077934

Solvation input

CPCM Dielectric -0.12126186Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -1589.60004177 Eh
Nuclear Repulsion 1593.71870786 Eh
Electronic Energy -3183.31874963 Eh
One Electron Energy -5323.05167550 Eh
Two Electron Energy 2139.73292587 Eh
Potential Energy -3174.81793213 Eh
Kinetic Energy 1585.21789036 Eh
Virial Ratio 2.00276438

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 23.23084 -17.21948 6.01136
y 23.24214 -22.81241 0.42972
z 10.75076 -9.79935 0.95141
μ [Debye] 15.50836

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1589.60004177 Eh
Dispersion correction -0.01884734 Eh
Final Single Point Energy -1589.61888911 Eh
CPCM Dielectric -0.12126186 Eh
Nuclear Repulsion 1593.71870786 Eh

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