Title: thiazopyr_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279274
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C16H17F5N2O2S
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
S1 C21 1.815929
S1 C19 1.774760
F2 C23 1.334985
F3 C23 1.325753
F4 C23 1.335029
F5 C25 1.356089
F6 C25 1.352158
O7 C26 1.424272
O7 C24 1.322211
O8 C24 1.197695
N9 C16 1.317306
N9 C20 1.315849
N10 C22 1.444039
N10 C19 1.258463
C11 C12 1.540289
C11 C13 1.504729
C11 H28 1.091286
C11 H27 1.089974
C12 C17 1.524947
C12 C18 1.523259
C12 H29 1.093299
C13 C14 1.405654
C13 C15 1.395302
C14 C19 1.481188
C14 C16 1.391857
C15 C24 1.500639
C15 C20 1.391779
C16 C23 1.518118
C17 H31 1.092220
C17 H30 1.091553
C17 H32 1.090504
C18 H35 1.090893
C18 H33 1.090539
C18 H34 1.089291
C20 C25 1.506891
C21 C22 1.536832
C21 H37 1.090181
C21 H36 1.088284
C22 H39 1.095782
C22 H38 1.090321
C25 H40 1.091516
C26 H41 1.089941
C26 H43 1.089671
C26 H42 1.085810

Total SCF energy

Value Units
Total Energy -1777.49891444 Eh
Nuclear Repulsion 2829.78790859 Eh
Electronic Energy -4607.28682302 Eh
One Electron Energy -8075.52565806 Eh
Two Electron Energy 3468.23883504 Eh
Potential Energy -3549.17850131 Eh
Kinetic Energy 1771.67958687 Eh
Virial Ratio 2.00328464
Dispersion correction -0.025156814 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -0.23278 0.76284 0.53006
y -46.50921 45.28180 -1.22741
z -6.07487 5.43272 -0.64215
μ [Debye] 3.76998

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1777.49891444 Eh
Nuclear Repulsion 2829.78790859 Eh
Dispersion correction -0.025156814 Eh

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