GENERAL INFO

Title: Acynonapyr_CONF146_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348579
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 1.343256
F2 C32 1.336189
F3 C32 1.343492
F4 C33 1.340830
F5 C33 1.342219
F6 C33 1.336077
O7 C20 1.343308
O7 C16 1.432381
O8 C21 1.338562
O8 N10 1.420044
O9 C22 1.346642
O9 C31 1.423206
N10 C13 1.462456
N10 C12 1.465555
N11 C29 1.330869
N11 C21 1.313542
C12 C17 1.530691
C12 H36 1.091110
C12 C14 1.532682
C13 H37 1.091956
C13 C18 1.530270
C13 C15 1.536117
C14 H38 1.093390
C14 H39 1.092064
C14 C16 1.520772
C15 H41 1.093259
C15 H40 1.092154
C15 C16 1.525711
C16 H42 1.090723
C17 H43 1.091570
C17 C19 1.527459
C17 H44 1.092710
C18 H46 1.091664
C18 H45 1.092582
C18 C19 1.527007
C19 H48 1.091622
C19 H47 1.090265
C20 C22 1.413849
C20 C23 1.384108
C21 C24 1.401295
C22 C25 1.380013
C23 C26 1.392433
C23 H49 1.080608
C24 C28 1.371040
C24 H50 1.081347
C25 C27 1.398599
C25 H51 1.082055
C26 H52 1.080699
C26 C27 1.378373
C27 C32 1.490027
C28 H53 1.082897
C28 C30 1.398896
C29 H54 1.082518
C29 C30 1.379126
C30 C33 1.488626
C31 H55 1.096113
C31 C34 1.512769
C31 H56 1.095908
C34 C35 1.521397
C34 H57 1.092479
C34 H58 1.092543
C35 H60 1.091189
C35 H61 1.089558
C35 H59 1.091105

Solvation input

CPCM Dielectric -0.03641835Eh

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 -1864.66709956 Eh
Nuclear Repulsion 3760.70366657 Eh
Electronic Energy -5625.37076614 Eh
One Electron Energy -10040.64104903 Eh
Two Electron Energy 4415.27028289 Eh
Potential Energy -3722.02202783 Eh
Kinetic Energy 1857.35492826 Eh
Virial Ratio 2.00393687
Dispersion correction -0.030542727 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.31202 -16.10569 0.20632
y 11.18760 -11.11351 0.07409
z -1.32252 1.22067 -0.10185
μ [Debye] 0.61442

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.66709956 Eh
Final Single Point Energy -1864.69764229
CPCM Dielectric -0.03641835 Eh
Nuclear Repulsion 3760.70366657 Eh
Dispersion correction -0.030542727 Eh

Report data Creative Commons License
This HTML file Creative Commons License