GENERAL INFO

Title: tetraconazole_CONF249_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/205969
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C13H11Cl2F4N3O
Calculation type: Single point
Method:

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 1.735193
Cl2 C21 1.728325
F3 C17 1.357280
F4 C17 1.357097
F5 C22 1.352397
F6 C22 1.350956
O7 C13 1.435219
O7 C17 1.335200
N8 C12 1.442499
N8 N9 1.337000
N8 C20 1.332494
N9 C23 1.308352
N10 C23 1.344639
N10 C20 1.310793
C11 C12 1.536136
C11 C13 1.518164
C11 C14 1.508313
C11 H24 1.092816
C12 H26 1.089135
C12 H25 1.088822
C13 H28 1.091321
C13 H27 1.089558
C14 C15 1.393977
C14 C16 1.392912
C15 C18 1.386175
C16 C19 1.383738
C16 H29 1.081750
C17 C22 1.527935
C18 C21 1.383179
C18 H30 1.080984
C19 C21 1.383662
C19 H31 1.080650
C20 H32 1.078930
C22 H33 1.089857
C23 H34 1.078747

Solvation input

CPCM Dielectric -0.03099141Eh

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 -2061.43336969 Eh
Nuclear Repulsion 2367.96556586 Eh
Electronic Energy -4429.39893556 Eh
One Electron Energy -7547.77180306 Eh
Two Electron Energy 3118.37286750 Eh
Potential Energy -4117.31546206 Eh
Kinetic Energy 2055.88209237 Eh
Virial Ratio 2.00270019
Dispersion correction -0.019625857 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.35735 11.42252 0.06518
y -17.52336 16.83103 -0.69233
z -2.69467 0.53337 -2.16130
μ [Debye] 5.77094

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.43336969 Eh
CPCM Dielectric -0.03099141 Eh
Nuclear Repulsion 2367.96556586 Eh
Dispersion correction -0.019625857 Eh

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