Title: fluthiacet-methyl_CONF51_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/288344
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C15H15ClFN3O3S2
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 C22 1.722934
S2 C16 1.778574
S2 C15 1.768459
S3 C23 1.823893
S3 C20 1.767222
F4 C19 1.333945
O5 C16 1.209424
O6 C25 1.429190
O6 C24 1.322090
O7 C24 1.207211
N8 C13 1.463119
N8 N9 1.392130
N8 C15 1.360070
N9 C14 1.462659
N9 C16 1.344104
N10 C17 1.380037
N10 C15 1.271756
C11 C12 1.518736
C11 C13 1.515270
C11 H26 1.092804
C11 H27 1.090254
C12 C14 1.515233
C12 H28 1.092676
C12 H29 1.090281
C13 H31 1.093900
C13 H30 1.085655
C14 H33 1.092983
C14 H32 1.086616
C17 C19 1.396273
C17 C18 1.394769
C18 C20 1.392880
C18 H34 1.082299
C19 C21 1.375417
C20 C22 1.391799
C21 C22 1.385707
C21 H35 1.082022
C23 C24 1.502611
C23 H37 1.090247
C23 H36 1.087704
C25 H38 1.088893
C25 H40 1.088821
C25 H39 1.084943

Solvation input

CPCM Dielectric -0.04148932Eh

Parameters:

Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):

Cl 2.3800
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 -2327.13435438 Eh
Nuclear Repulsion 2782.70313397 Eh
Electronic Energy -5109.83748835 Eh
One Electron Energy -8735.29509508 Eh
Two Electron Energy 3625.45760672 Eh
Potential Energy -4647.98276987 Eh
Kinetic Energy 2320.84841549 Eh
Virial Ratio 2.00270847
Dispersion correction -0.022500116 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 31.90017 -30.09759 1.80258
y 0.78139 -2.89579 -2.11440
z -1.47530 0.67457 -0.80073
μ [Debye] 7.34978

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2327.13435438 Eh
CPCM Dielectric -0.04148932 Eh
Nuclear Repulsion 2782.70313397 Eh
Dispersion correction -0.022500116 Eh

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