GENERAL INFO

Title: Acynonapyr_CONF462_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348559
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H26F6N2O3
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
F1 C32 1.342827
F2 C32 1.335775
F3 C32 1.344098
F4 C33 1.340384
F5 C33 1.335571
F6 C33 1.342910
O7 C20 1.342680
O7 C16 1.431342
O8 C21 1.343587
O8 N10 1.415093
O9 C22 1.348081
O9 C31 1.423836
N10 C13 1.464045
N10 C12 1.462158
N11 C29 1.325580
N11 C21 1.319187
C12 C17 1.530537
C12 H36 1.092252
C12 C14 1.534306
C13 C18 1.529920
C13 C15 1.532906
C13 H37 1.092842
C14 H39 1.091952
C14 C16 1.525635
C14 H38 1.093307
C15 H40 1.092134
C15 H41 1.093210
C15 C16 1.522664
C16 H42 1.091245
C17 H44 1.092669
C17 C19 1.527013
C17 H43 1.091592
C18 H46 1.091569
C18 H45 1.092889
C18 C19 1.527186
C19 H48 1.091616
C19 H47 1.090450
C20 C23 1.384316
C20 C22 1.413469
C21 C24 1.395462
C22 C25 1.379656
C23 C26 1.392372
C23 H49 1.080828
C24 C28 1.375799
C24 H50 1.077733
C25 H51 1.081966
C25 C27 1.397775
C26 H52 1.080811
C26 C27 1.379251
C27 C32 1.490396
C28 H53 1.082408
C28 C30 1.392540
C29 C30 1.383417
C29 H54 1.082742
C30 C33 1.487452
C31 H56 1.090613
C31 H55 1.095108
C31 C34 1.518090
C34 H57 1.092570
C34 H58 1.092498
C34 C35 1.521224
C35 H60 1.089530
C35 H59 1.091196
C35 H61 1.091267

Solvation input

CPCM Dielectric -0.03834993Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1864.66629781 Eh
Nuclear Repulsion 3768.22799629 Eh
Electronic Energy -5632.89429410 Eh
One Electron Energy -10055.51835595 Eh
Two Electron Energy 4422.62406184 Eh
Potential Energy -3722.04586923 Eh
Kinetic Energy 1857.37957142 Eh
Virial Ratio 2.00392312
Dispersion correction -0.031446166 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.63833 -19.00021 -0.36188
y 14.53068 -12.37781 2.15287
z -8.68670 9.07987 0.39317
μ [Debye] 5.63820

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.66629781 Eh
Final Single Point Energy -1864.69774398
CPCM Dielectric -0.03834993 Eh
Nuclear Repulsion 3768.22799629 Eh
Dispersion correction -0.031446166 Eh

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