GENERAL INFO

Title: penconazole_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/207472
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C13H15Cl2N3
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 0

Bond distances

Atom1 Atom2 Distance
Cl1 C11 1.736809
Cl2 C17 1.730729
N3 C8 1.444815
N3 N4 1.336063
N3 C16 1.333179
N4 C18 1.307150
N5 C18 1.345049
N5 C16 1.311234
C6 C8 1.538588
C6 C7 1.531538
C6 C9 1.508980
C6 H19 1.093557
C7 C10 1.524287
C7 H21 1.094576
C7 H20 1.093443
C8 H22 1.089016
C8 H23 1.087774
C9 C11 1.393170
C9 C12 1.392833
C10 C13 1.520646
C10 H25 1.093777
C10 H24 1.093466
C11 C14 1.386186
C12 C15 1.384021
C12 H26 1.081576
C13 H29 1.091371
C13 H27 1.091311
C13 H28 1.090345
C14 C17 1.383208
C14 H30 1.080743
C15 C17 1.383722
C15 H31 1.080638
C16 H32 1.078653
C18 H33 1.078548

Solvation input

CPCM Dielectric -0.02348901Eh

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

Total SCF energy

Value Units
Total Energy -1589.15497253 Eh
Nuclear Repulsion 1565.19067292 Eh
Electronic Energy -3154.34564546 Eh
One Electron Energy -5287.29804473 Eh
Two Electron Energy 2132.95239928 Eh
Potential Energy -3174.07339265 Eh
Kinetic Energy 1584.91842011 Eh
Virial Ratio 2.00267304
Dispersion correction -0.017670666 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.75892 32.91011 -1.84881
y 3.37547 -2.32051 1.05495
z -11.49088 11.74283 0.25194
μ [Debye] 5.44828

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1589.15497253 Eh
Final Single Point Energy -1589.1726432
CPCM Dielectric -0.02348901 Eh
Nuclear Repulsion 1565.19067292 Eh
Dispersion correction -0.017670666 Eh

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