Title: bupirimate_CONF39_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236278
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H24N4O3S
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 O2 1.651367
S1 N7 1.623097
S1 O4 1.440243
S1 O3 1.439920
O2 C14 1.363162
N5 C16 1.335407
N5 C13 1.326685
N6 C16 1.333863
N6 C14 1.305549
N7 C20 1.459398
N7 C19 1.459374
N8 C18 1.446393
N8 C16 1.341849
N8 H34 1.006179
C9 C10 1.529626
C9 C11 1.500375
C9 H22 1.092914
C9 H23 1.092249
C10 C12 1.522791
C10 H24 1.094972
C10 H25 1.094442
C11 C13 1.400304
C11 C14 1.388702
C12 C15 1.520832
C12 H27 1.094634
C12 H26 1.094599
C13 C17 1.496124
C15 H28 1.091997
C15 H29 1.091986
C15 H30 1.091138
C17 H31 1.091782
C17 H33 1.091046
C17 H32 1.087714
C18 C21 1.519896
C18 H36 1.090735
C18 H35 1.089839
C19 H38 1.092306
C19 H39 1.088299
C19 H37 1.085881
C20 H40 1.092469
C20 H41 1.088310
C20 H42 1.085831
C21 H45 1.091290
C21 H43 1.091033
C21 H44 1.089798

Solvation input

CPCM Dielectric -0.02632678Eh

Parameters:

Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):

S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1352.86166517 Eh
Nuclear Repulsion 2056.71747540 Eh
Electronic Energy -3409.57914057 Eh
One Electron Energy -5938.50685176 Eh
Two Electron Energy 2528.92771119 Eh
Potential Energy -2700.57602325 Eh
Kinetic Energy 1347.71435808 Eh
Virial Ratio 2.00381929
Dispersion correction -0.021908642 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 14.56781 -13.69182 0.87599
y -16.41453 14.55432 -1.86021
z -1.40856 1.73503 0.32647
μ [Debye] 5.29179

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1352.86166517 Eh
CPCM Dielectric -0.02632678 Eh
Nuclear Repulsion 2056.7174754 Eh
Dispersion correction -0.021908642 Eh

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