GENERAL INFO

Title: tolpyralate_CONF272_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/376057
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C21H28N2O9S
Calculation type: Single point
Method: DFT ( wb97x-d3 )

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 O5 1.463615
S1 C25 1.775439
S1 C15 1.781033
S1 O4 1.463203
O2 C16 1.353373
O2 C26 1.433443
O3 C21 1.335023
O3 C27 1.426753
O6 C18 1.219736
O7 C27 1.414062
O7 C32 1.333534
O8 C29 1.409243
O8 C31 1.411943
O9 C32 1.312415
O9 C33 1.432024
O10 C32 1.202568
N11 C21 1.337165
N11 N12 1.342529
N11 C23 1.453434
N12 C24 1.310038
C13 C14 1.397693
C13 C16 1.397535
C13 C22 1.502008
C14 C19 1.389917
C14 C18 1.496634
C15 C16 1.393546
C15 C20 1.385591
C17 C21 1.391076
C17 C24 1.410005
C17 C18 1.450850
C19 C20 1.380985
C19 H34 1.081301
C20 H35 1.080534
C22 H36 1.089359
C22 H37 1.088216
C22 H38 1.090695
C23 H39 1.088197
C23 C28 1.515792
C23 H40 1.089032
C24 H41 1.078953
C25 H43 1.085884
C25 H44 1.090232
C25 H42 1.087872
C26 H46 1.093369
C26 H45 1.092796
C26 C29 1.509255
C27 H47 1.092375
C27 C30 1.501317
C28 H50 1.089323
C28 H49 1.088665
C28 H48 1.089454
C29 H52 1.092507
C29 H51 1.098139
C30 H55 1.088572
C30 H54 1.088695
C30 H53 1.091152
C31 H57 1.095563
C31 H56 1.093063
C31 H58 1.090337
C33 H60 1.088917
C33 H61 1.085524
C33 H59 1.089652

Solvation input

CPCM Dielectric -0.06794477Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2001.97961846 Eh
Nuclear Repulsion 4119.74054627 Eh
Electronic Energy -6121.72016473 Eh
One Electron Energy -10940.32450879 Eh
Two Electron Energy 4818.60434406 Eh
Potential Energy -3996.40985653 Eh
Kinetic Energy 1994.43023807 Eh
Virial Ratio 2.00378523
Dispersion correction -0.043341491 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.37309 -0.56247 -0.18939
y -17.65154 16.32641 -1.32513
z -6.53818 5.75114 -0.78704
μ [Debye] 3.94698

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2001.97961846 Eh
Final Single Point Energy -2002.02295995
CPCM Dielectric -0.06794477 Eh
Nuclear Repulsion 4119.74054627 Eh
Dispersion correction -0.043341491 Eh

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