GENERAL INFO

Title: Flubendiamide_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347955
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 2.106620
S2 O10 1.468124
S2 C20 1.775599
S2 O11 1.466330
S2 C17 1.797311
F3 C23 1.373419
F4 C30 1.330643
F5 C30 1.329305
F6 C30 1.329275
F7 C31 1.328179
F8 C31 1.329105
F9 C31 1.330738
O12 C21 1.225849
O13 C34 1.219631
N14 C21 1.333747
N14 C16 1.464493
N14 H47 1.010235
N15 C34 1.349563
N15 H54 1.011250
N15 C27 1.405984
C16 C19 1.527863
C16 C17 1.539218
C16 C18 1.532013
C17 H39 1.092137
C17 H40 1.092004
C18 H41 1.087150
C18 H42 1.090106
C18 H43 1.089990
C19 H45 1.090057
C19 H46 1.088304
C19 H44 1.090383
C20 H50 1.086318
C20 H48 1.089338
C20 H49 1.088098
C21 C22 1.505820
C22 C32 1.393655
C22 C25 1.398589
C23 C24 1.511768
C23 C30 1.544928
C23 C31 1.547104
C24 C28 1.391160
C24 C29 1.389836
C25 C35 1.386842
C25 C34 1.496041
C26 C28 1.389645
C26 C36 1.497374
C26 C27 1.397199
C27 C33 1.388592
C28 H51 1.081040
C29 C33 1.383021
C29 H52 1.080014
C32 C37 1.388996
C33 H53 1.081365
C35 C38 1.384343
C35 H55 1.081986
C36 H57 1.088207
C36 H56 1.090703
C36 H58 1.091406
C37 C38 1.385103
C37 H59 1.081073
C38 H60 1.081395

Solvation input

CPCM Dielectric -0.07029470Eh

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 -2695.32924225 Eh
Nuclear Repulsion 5427.14625340 Eh
Electronic Energy -8122.47549565 Eh
One Electron Energy -14624.83984463 Eh
Two Electron Energy 6502.36434898 Eh
Potential Energy -5197.86468314 Eh
Kinetic Energy 2502.53544089 Eh
Virial Ratio 2.07703939
Dispersion correction -0.046001688 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 372.94939 -374.50125 -1.55186
y 6.96876 -8.10852 -1.13976
z 6.08589 -4.38824 1.69765
μ [Debye] 6.52473

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.32924225 Eh
Final Single Point Energy -2695.37524394
CPCM Dielectric -0.0702947 Eh
Nuclear Repulsion 5427.1462534 Eh
Dispersion correction -0.046001688 Eh

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