Title: methiozolin_CONF179_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/266300
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C17H17F2NO2S
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 C12 1.729546
S1 C18 1.704816
F2 C19 1.340716
F3 C20 1.340216
O4 C7 1.453603
O4 N6 1.364950
O5 C14 1.410624
O5 C9 1.408561
N6 C10 1.278088
C7 C8 1.532220
C7 C9 1.517034
C7 C11 1.516127
C8 C10 1.495209
C8 H24 1.093012
C8 H25 1.092252
C9 H27 1.098519
C9 H26 1.097588
C10 C12 1.444641
C11 H28 1.090863
C11 H29 1.090302
C11 H30 1.090225
C12 C13 1.377820
C13 C17 1.492806
C13 C16 1.420294
C14 C15 1.506047
C14 H31 1.093973
C14 H32 1.090087
C15 C20 1.388902
C15 C19 1.387632
C16 C18 1.361361
C16 H33 1.081293
C17 H36 1.090495
C17 H34 1.090243
C17 H35 1.088872
C18 H37 1.079523
C19 C21 1.381504
C20 C22 1.379280
C21 C23 1.385763
C21 H38 1.081525
C22 C23 1.387590
C22 H39 1.081650
C23 H40 1.081247

Solvation input

CPCM Dielectric -0.03301258Eh

Parameters:

Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):

S 2.4900
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1461.18622412 Eh
Nuclear Repulsion 2067.89659644 Eh
Electronic Energy -3529.08282057 Eh
One Electron Energy -6114.62038173 Eh
Two Electron Energy 2585.53756117 Eh
Potential Energy -2917.33283458 Eh
Kinetic Energy 1456.14661046 Eh
Virial Ratio 2.00346092
Dispersion correction -0.018795650 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 5.81300 -6.59913 -0.78613
y 11.01989 -10.90723 0.11267
z 5.32138 -7.53895 -2.21757
μ [Debye] 5.98718

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1461.18622412 Eh
CPCM Dielectric -0.03301258 Eh
Nuclear Repulsion 2067.89659644 Eh
Dispersion correction -0.018795650 Eh

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