GENERAL INFO

Title: Flubendiamide_CONF49_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347957
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C23H22F7IN2O4S
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
I1 C32 2.103887
S2 O11 1.466533
S2 C20 1.774471
S2 O10 1.467716
S2 C17 1.799517
F3 C23 1.374297
F4 C30 1.329981
F5 C30 1.328036
F6 C30 1.330347
F7 C31 1.330018
F8 C31 1.329427
F9 C31 1.328612
O12 C21 1.222285
O13 C34 1.220784
N14 H47 1.009804
N14 C16 1.464236
N14 C21 1.336553
N15 C27 1.403864
N15 C34 1.353298
N15 H54 1.010852
C16 C19 1.528366
C16 C17 1.540299
C16 C18 1.531181
C17 H39 1.091652
C17 H40 1.091432
C18 H42 1.090076
C18 H43 1.090035
C18 H41 1.086638
C19 H45 1.089656
C19 H46 1.088732
C19 H44 1.089903
C20 H48 1.087274
C20 H50 1.088336
C20 H49 1.089254
C21 C22 1.509010
C22 C32 1.389771
C22 C25 1.400200
C23 C24 1.512589
C23 C30 1.545762
C23 C31 1.543066
C24 C29 1.388554
C24 C28 1.392368
C25 C34 1.493660
C25 C35 1.390825
C26 C28 1.389122
C26 C36 1.498395
C26 C27 1.399429
C27 C33 1.389129
C28 H51 1.081005
C29 H52 1.079892
C29 C33 1.383033
C32 C37 1.388622
C33 H53 1.079913
C35 H55 1.082038
C35 C38 1.384589
C36 H57 1.092752
C36 H56 1.089817
C36 H58 1.088216
C37 H59 1.081101
C37 C38 1.384320
C38 H60 1.081300

Solvation input

CPCM Dielectric -0.07080405Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
I 1.9800
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 -2695.33029811 Eh
Nuclear Repulsion 5373.95364068 Eh
Electronic Energy -8069.28393879 Eh
One Electron Energy -14520.99411162 Eh
Two Electron Energy 6451.71017283 Eh
Potential Energy -5197.87226909 Eh
Kinetic Energy 2502.54197098 Eh
Virial Ratio 2.07703700
Dispersion correction -0.044083026 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 398.76538 -399.34279 -0.57741
y -30.14745 32.25266 2.10521
z -18.28488 19.96656 1.68168
μ [Debye] 7.00419

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.33029811 Eh
Final Single Point Energy -2695.37438114
CPCM Dielectric -0.07080405 Eh
Nuclear Repulsion 5373.95364068 Eh
Dispersion correction -0.044083026 Eh

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