GENERAL INFO

Title: Flubendiamide_CONF257_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347958
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 2.104985
S2 O10 1.467620
S2 C20 1.778622
S2 O11 1.467414
S2 C17 1.798853
F3 C23 1.374291
F4 C30 1.329547
F5 C30 1.330093
F6 C30 1.330707
F7 C31 1.330415
F8 C31 1.330263
F9 C31 1.330065
O12 C21 1.225960
O13 C34 1.219653
N14 C16 1.464624
N14 H47 1.010628
N14 C21 1.333162
N15 C27 1.405348
N15 H54 1.011197
N15 C34 1.348575
C16 C17 1.538513
C16 C19 1.532776
C16 C18 1.526257
C17 H40 1.092937
C17 H39 1.092959
C18 H41 1.090649
C18 H43 1.090430
C18 H42 1.089440
C19 H46 1.087452
C19 H45 1.090337
C19 H44 1.090083
C20 H50 1.090781
C20 H48 1.088317
C20 H49 1.086162
C21 C22 1.505529
C22 C32 1.392458
C22 C25 1.397207
C23 C24 1.512348
C23 C31 1.545504
C23 C30 1.544473
C24 C29 1.389245
C24 C28 1.391966
C25 C34 1.496134
C25 C35 1.386567
C26 C28 1.388289
C26 C36 1.497262
C26 C27 1.396691
C27 C33 1.386702
C28 H51 1.080697
C29 H52 1.079711
C29 C33 1.383276
C32 C37 1.389268
C33 H53 1.081308
C35 C38 1.384792
C35 H55 1.082050
C36 H57 1.090921
C36 H58 1.091480
C36 H56 1.088402
C37 C38 1.385471
C37 H59 1.081180
C38 H60 1.081480

Solvation input

CPCM Dielectric -0.08134262Eh

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 -2695.32681588 Eh
Nuclear Repulsion 5430.23568896 Eh
Electronic Energy -8125.56250484 Eh
One Electron Energy -14634.95656233 Eh
Two Electron Energy 6509.39405749 Eh
Potential Energy -5197.85314398 Eh
Kinetic Energy 2502.52632810 Eh
Virial Ratio 2.07704234
Dispersion correction -0.044942707 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 368.43659 -372.62521 -4.18862
y -10.84602 7.72541 -3.12061
z -48.99287 45.38526 -3.60760
μ [Debye] 16.13542

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.32681588 Eh
Final Single Point Energy -2695.37175859
CPCM Dielectric -0.08134262 Eh
Nuclear Repulsion 5430.23568896 Eh
Dispersion correction -0.044942707 Eh

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