GENERAL INFO

Title: penconazole_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/207532
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 1.730403
Cl2 C17 1.724438
N3 C8 1.441709
N3 C16 1.339973
N3 N4 1.333342
N4 C18 1.312029
N5 C18 1.348070
N5 C16 1.308715
C6 C8 1.533590
C6 C7 1.531125
C6 C9 1.509669
C6 H19 1.091246
C7 C10 1.523658
C7 H20 1.096510
C7 H21 1.093734
C8 H23 1.091542
C8 H22 1.090743
C9 C12 1.394229
C9 C11 1.393179
C10 C13 1.521443
C10 H24 1.093707
C10 H25 1.092954
C11 C14 1.388321
C12 C15 1.382413
C12 H26 1.083306
C13 H29 1.091316
C13 H28 1.091040
C13 H27 1.089803
C14 C17 1.382136
C14 H30 1.080589
C15 C17 1.385211
C15 H31 1.080752
C16 H32 1.079408
C18 H33 1.078668

Total SCF energy

Value Units
Total Energy -1589.14353269 Eh
Nuclear Repulsion 1519.24326260 Eh
Electronic Energy -3108.38679529 Eh
One Electron Energy -5195.05940070 Eh
Two Electron Energy 2086.67260540 Eh
Potential Energy -3174.02478271 Eh
Kinetic Energy 1584.88125002 Eh
Virial Ratio 2.00268934
Dispersion correction -0.016346840 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.56347 26.86462 0.30115
y -3.26777 4.02207 0.75430
z -9.94256 9.19825 -0.74431
μ [Debye] 2.80020

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1589.14353269 Eh
Final Single Point Energy -1589.15987953
Nuclear Repulsion 1519.2432626 Eh
Dispersion correction -0.016346840 Eh

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