GENERAL INFO

Title: penconazole_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/207508
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 1.736332
Cl2 C17 1.729471
N3 C8 1.443512
N3 N4 1.334877
N3 C16 1.334610
N4 C18 1.308752
N5 C18 1.346299
N5 C16 1.311210
C6 C8 1.539053
C6 C7 1.529877
C6 C9 1.509884
C6 H19 1.093228
C7 C10 1.523616
C7 H21 1.093958
C7 H20 1.092168
C8 H23 1.089573
C8 H22 1.089499
C9 C11 1.394024
C9 C12 1.393737
C10 C13 1.521187
C10 H24 1.094032
C10 H25 1.092790
C11 C14 1.387050
C12 C15 1.383885
C12 H26 1.082029
C13 H28 1.091849
C13 H27 1.091692
C13 H29 1.090758
C14 C17 1.383016
C14 H30 1.081047
C15 C17 1.384016
C15 H31 1.080992
C16 H32 1.078819
C18 H33 1.079019

Solvation input

CPCM Dielectric -0.01886198Eh

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 -1589.16653597 Eh
Nuclear Repulsion 1570.71581492 Eh
Electronic Energy -3159.88235089 Eh
One Electron Energy -5298.08464635 Eh
Two Electron Energy 2138.20229546 Eh
Potential Energy -3174.06104257 Eh
Kinetic Energy 1584.89450660 Eh
Virial Ratio 2.00269547
Dispersion correction -0.017949217 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.18324 27.25726 -0.92598
y 4.49136 -3.81156 0.67980
z -13.55192 14.30098 0.74906
μ [Debye] 3.48574

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1589.16653597 Eh
Final Single Point Energy -1589.18448519
CPCM Dielectric -0.01886198 Eh
Nuclear Repulsion 1570.71581492 Eh
Dispersion correction -0.017949217 Eh

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