GENERAL INFO

Title: penconazole_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465695
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 1.737252
Cl2 C17 1.728672
N3 C16 1.322916
N3 N4 1.336569
N3 C8 1.456638
N4 C18 1.319796
N4 H34 1.016882
N5 C16 1.325053
N5 C18 1.322625
C6 H19 1.091287
C6 C8 1.532225
C6 C7 1.532279
C6 C9 1.508710
C7 H20 1.093191
C7 H21 1.093986
C7 C10 1.524206
C8 H22 1.088667
C8 H23 1.089470
C9 C12 1.394784
C9 C11 1.392536
C10 C13 1.521378
C10 H25 1.092518
C10 H24 1.093490
C11 C14 1.388498
C12 H26 1.082877
C12 C15 1.382428
C13 H27 1.091031
C13 H29 1.090486
C13 H28 1.091859
C14 C17 1.381990
C14 H30 1.081129
C15 C17 1.385375
C15 H31 1.080949
C16 H32 1.078384
C18 H33 1.078003

Solvation input

CPCM Dielectric -0.11805828Eh

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 -1589.59987700 Eh
Nuclear Repulsion 1625.78352623 Eh
Electronic Energy -3215.38340324 Eh
One Electron Energy -5387.31445999 Eh
Two Electron Energy 2171.93105675 Eh
Potential Energy -3174.82326981 Eh
Kinetic Energy 1585.22339281 Eh
Virial Ratio 2.00276080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 16.83998 -11.46499 5.37499
y 24.63663 -24.35348 0.28316
z 6.92807 -6.11544 0.81263
μ [Debye] 13.83613

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1589.599877 Eh
Dispersion correction -0.01989346 Eh
Final Single Point Energy -1589.61977046 Eh
CPCM Dielectric -0.11805828 Eh
Nuclear Repulsion 1625.78352623 Eh

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