GENERAL INFO

Title: Flubendiamide_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347954
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 2.106784
S2 C20 1.775265
S2 O10 1.466719
S2 C17 1.794656
S2 O11 1.468591
F3 C23 1.373758
F4 C30 1.328330
F5 C30 1.328523
F6 C30 1.331632
F7 C31 1.330581
F8 C31 1.329581
F9 C31 1.330357
O12 C21 1.225941
O13 C34 1.219526
N14 C16 1.463730
N14 H47 1.010134
N14 C21 1.333226
N15 H54 1.011229
N15 C34 1.348903
N15 C27 1.406479
C16 C19 1.531799
C16 C17 1.540042
C16 C18 1.527984
C17 H40 1.091961
C17 H39 1.091636
C18 H41 1.090039
C18 H42 1.090256
C18 H43 1.088137
C19 H45 1.089854
C19 H46 1.090014
C19 H44 1.087113
C20 H49 1.086090
C20 H48 1.089436
C20 H50 1.087903
C21 C22 1.504580
C22 C25 1.398266
C22 C32 1.393606
C23 C31 1.545203
C23 C24 1.512155
C23 C30 1.549760
C24 C28 1.390412
C24 C29 1.391396
C25 C35 1.387049
C25 C34 1.497872
C26 C28 1.390108
C26 C36 1.497017
C26 C27 1.397360
C27 C33 1.389128
C28 H51 1.081421
C29 H52 1.080371
C29 C33 1.383218
C32 C37 1.388969
C33 H53 1.081281
C35 C38 1.384554
C35 H55 1.081925
C36 H56 1.090763
C36 H57 1.091340
C36 H58 1.088256
C37 C38 1.385271
C37 H59 1.081159
C38 H60 1.081460

Solvation input

CPCM Dielectric -0.07014285Eh

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 -2695.32883261 Eh
Nuclear Repulsion 5433.23947552 Eh
Electronic Energy -8128.56830813 Eh
One Electron Energy -14636.91509122 Eh
Two Electron Energy 6508.34678310 Eh
Potential Energy -5197.85558271 Eh
Kinetic Energy 2502.52675010 Eh
Virial Ratio 2.07704297
Dispersion correction -0.046192760 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 368.11739 -369.86432 -1.74692
y 10.83729 -11.57127 -0.73397
z -63.67500 61.96026 -1.71474
μ [Debye] 6.49567

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.32883261 Eh
Final Single Point Energy -2695.37502537
CPCM Dielectric -0.07014285 Eh
Nuclear Repulsion 5433.23947552 Eh
Dispersion correction -0.046192760 Eh

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