GENERAL INFO

Title: tolpyralate_CONF796_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/376049
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 O4 1.464371
S1 O5 1.462933
S1 C15 1.781085
S1 C25 1.774185
O2 C16 1.354376
O2 C26 1.434517
O3 C21 1.334200
O3 C27 1.418949
O6 C18 1.220583
O7 C32 1.333313
O7 C27 1.419144
O8 C29 1.409215
O8 C31 1.411929
O9 C32 1.312530
O9 C33 1.431961
O10 C32 1.203197
N11 N12 1.345203
N11 C23 1.453990
N11 C21 1.334000
N12 C24 1.308451
C13 C16 1.398834
C13 C14 1.396760
C13 C22 1.501054
C14 C19 1.387995
C14 C18 1.501177
C15 C16 1.395861
C15 C20 1.385667
C17 C18 1.440497
C17 C21 1.395512
C17 C24 1.411708
C19 H34 1.082062
C19 C20 1.381605
C20 H35 1.080365
C22 H38 1.087831
C22 H36 1.088374
C22 H37 1.091406
C23 H40 1.086852
C23 H39 1.089645
C23 C28 1.514443
C24 H41 1.079271
C25 H42 1.087867
C25 H43 1.090454
C25 H44 1.086152
C26 H45 1.092838
C26 H46 1.092931
C26 C29 1.509077
C27 H47 1.089741
C27 C30 1.501334
C28 H50 1.089349
C28 H48 1.088718
C28 H49 1.088861
C29 H52 1.098018
C29 H51 1.092552
C30 H55 1.089959
C30 H54 1.088472
C30 H53 1.088604
C31 H58 1.090335
C31 H56 1.095480
C31 H57 1.093478
C33 H59 1.089163
C33 H61 1.089157
C33 H60 1.085414

Solvation input

CPCM Dielectric -0.06455069Eh

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 -2001.98354610 Eh
Nuclear Repulsion 3877.66724568 Eh
Electronic Energy -5879.65079179 Eh
One Electron Energy -10456.98373507 Eh
Two Electron Energy 4577.33294329 Eh
Potential Energy -3996.38911052 Eh
Kinetic Energy 1994.40556442 Eh
Virial Ratio 2.00379962
Dispersion correction -0.037046131 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.47945 5.66989 -2.80956
y 1.32488 -0.39504 0.92984
z -20.21624 18.70797 -1.50826
μ [Debye] 8.44285

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2001.9835461 Eh
Final Single Point Energy -2002.02059223
CPCM Dielectric -0.06455069 Eh
Nuclear Repulsion 3877.66724568 Eh
Dispersion correction -0.037046131 Eh

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