GENERAL INFO

Title: tetraconazole_CONF121_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/206025
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C13H11Cl2F4N3O
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 C15 1.734008
Cl2 C21 1.728024
F3 C17 1.359573
F4 C17 1.356406
F5 C22 1.352369
F6 C22 1.351239
O7 C13 1.432217
O7 C17 1.331845
N8 C12 1.443810
N8 N9 1.334265
N8 C20 1.332376
N9 C23 1.307658
N10 C23 1.344779
N10 C20 1.310989
C11 C12 1.531580
C11 C13 1.521496
C11 C14 1.508994
C11 H24 1.092305
C12 H26 1.088606
C12 H25 1.088087
C13 H27 1.092666
C13 H28 1.091766
C14 C15 1.394219
C14 C16 1.392967
C15 C18 1.386097
C16 C19 1.384361
C16 H29 1.080719
C17 C22 1.527876
C18 C21 1.383504
C18 H30 1.080770
C19 C21 1.383575
C19 H31 1.080670
C20 H32 1.078772
C22 H33 1.090457
C23 H34 1.078437

Solvation input

CPCM Dielectric -0.02838650Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2061.43297111 Eh
Nuclear Repulsion 2346.69280015 Eh
Electronic Energy -4408.12577126 Eh
One Electron Energy -7504.76953892 Eh
Two Electron Energy 3096.64376766 Eh
Potential Energy -4117.31520068 Eh
Kinetic Energy 2055.88222958 Eh
Virial Ratio 2.00269993
Dispersion correction -0.018518808 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.98301 8.55811 0.57510
y -14.37691 15.11439 0.73748
z 5.80777 -5.31257 0.49520
μ [Debye] 2.68979

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.43297111 Eh
Final Single Point Energy -2061.45148992
CPCM Dielectric -0.0283865 Eh
Nuclear Repulsion 2346.69280015 Eh
Dispersion correction -0.018518808 Eh

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