GENERAL INFO

Title: Acynonapyr_CONF472_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348557
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 1.343739
F2 C32 1.336005
F3 C32 1.343061
F4 C33 1.336226
F5 C33 1.342692
F6 C33 1.340484
O7 C20 1.344444
O7 C16 1.432065
O8 C21 1.343586
O8 N10 1.416816
O9 C31 1.423966
O9 C22 1.347853
N10 C13 1.465207
N10 C12 1.462933
N11 C21 1.319708
N11 C29 1.325585
C12 C17 1.531059
C12 H36 1.091951
C12 C14 1.534567
C13 H37 1.092746
C13 C15 1.534505
C13 C18 1.530397
C14 H39 1.091857
C14 C16 1.525448
C14 H38 1.093327
C15 H40 1.092084
C15 H41 1.093169
C15 C16 1.522183
C16 H42 1.090605
C17 H43 1.091528
C17 H44 1.092372
C17 C19 1.527530
C18 H46 1.091534
C18 H45 1.092730
C18 C19 1.527569
C19 H48 1.091636
C19 H47 1.090202
C20 C22 1.413884
C20 C23 1.384582
C21 C24 1.395321
C22 C25 1.380609
C23 C26 1.392090
C23 H49 1.080666
C24 C28 1.376765
C24 H50 1.078058
C25 C27 1.398011
C25 H51 1.081921
C26 H52 1.080675
C26 C27 1.379164
C27 C32 1.491185
C28 H53 1.082402
C28 C30 1.392858
C29 C30 1.383937
C29 H54 1.082855
C30 C33 1.489454
C31 C34 1.518650
C31 H55 1.090672
C31 H56 1.095261
C34 H57 1.092400
C34 C35 1.521599
C34 H58 1.092316
C35 H60 1.091188
C35 H61 1.089583
C35 H59 1.091218

Solvation input

CPCM Dielectric -0.03855976Eh

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 -1864.66669225 Eh
Nuclear Repulsion 3757.21093359 Eh
Electronic Energy -5621.87762585 Eh
One Electron Energy -10033.41980116 Eh
Two Electron Energy 4411.54217531 Eh
Potential Energy -3722.00925063 Eh
Kinetic Energy 1857.34255838 Eh
Virial Ratio 2.00394334
Dispersion correction -0.031404200 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.32144 -23.52557 -0.20413
y 23.83152 -22.40444 1.42708
z 5.29096 -3.46418 1.82678
μ [Debye] 5.91500

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.66669225 Eh
Final Single Point Energy -1864.69809645
CPCM Dielectric -0.03855976 Eh
Nuclear Repulsion 3757.21093359 Eh
Dispersion correction -0.031404200 Eh

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