GENERAL INFO

Title: Acynonapyr_CONF518_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348551
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 1.343645
F2 C32 1.342775
F3 C32 1.336177
F4 C33 1.342826
F5 C33 1.341176
F6 C33 1.336292
O7 C20 1.342431
O7 C16 1.432600
O8 C21 1.343661
O8 N10 1.415495
O9 C22 1.344440
O9 C31 1.423141
N10 C12 1.462608
N10 C13 1.465028
N11 C29 1.325923
N11 C21 1.319142
C12 C17 1.530493
C12 H36 1.092134
C12 C14 1.535189
C13 C18 1.529950
C13 C15 1.533212
C13 H37 1.093054
C14 H39 1.092194
C14 C16 1.525460
C14 H38 1.093243
C15 H40 1.092059
C15 H41 1.093057
C15 C16 1.522881
C16 H42 1.091293
C17 H44 1.092663
C17 C19 1.526659
C17 H43 1.091677
C18 H46 1.091579
C18 H45 1.093017
C18 C19 1.526681
C19 H48 1.091624
C19 H47 1.090620
C20 C23 1.383716
C20 C22 1.414088
C21 C24 1.396132
C22 C25 1.379638
C23 C26 1.393428
C23 H49 1.080927
C24 C28 1.376462
C24 H50 1.078006
C25 H51 1.081945
C25 C27 1.398613
C26 H52 1.080689
C26 C27 1.378892
C27 C32 1.490926
C28 H53 1.082525
C28 C30 1.393361
C29 C30 1.383410
C29 H54 1.082525
C30 C33 1.489237
C31 C34 1.511711
C31 H56 1.095278
C31 H55 1.096148
C34 H58 1.092546
C34 C35 1.521069
C34 H57 1.092950
C35 H61 1.089999
C35 H59 1.090030
C35 H60 1.091601

Solvation input

CPCM Dielectric -0.03825544Eh

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 -1864.66863437 Eh
Nuclear Repulsion 3781.77989689 Eh
Electronic Energy -5646.44853126 Eh
One Electron Energy -10082.75997468 Eh
Two Electron Energy 4436.31144342 Eh
Potential Energy -3722.02391985 Eh
Kinetic Energy 1857.35528548 Eh
Virial Ratio 2.00393751
Dispersion correction -0.031282125 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.06310 -11.42036 -0.35727
y 16.35713 -14.05052 2.30661
z -10.64137 10.69160 0.05022
μ [Debye] 5.93421

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.66863437 Eh
Final Single Point Energy -1864.6999165
CPCM Dielectric -0.03825544 Eh
Nuclear Repulsion 3781.77989689 Eh
Dispersion correction -0.031282125 Eh

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