GENERAL INFO

Title: Acrinathrin_CONF91_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453225
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C26H21F6NO5
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 C30 1.333897
F2 C30 1.331317
F3 C30 1.331539
F4 C31 1.334580
F5 C31 1.331700
F6 C31 1.330644
O7 C19 1.346425
O7 C21 1.425611
O8 C19 1.204102
O9 C22 1.357296
O9 C26 1.404302
O10 C22 1.201659
O11 C33 1.370573
O11 C28 1.362005
N12 C24 1.148612
C13 C17 1.508016
C13 C16 1.509811
C13 C15 1.521550
C13 C14 1.488770
C14 H39 1.087958
C14 C18 1.479942
C14 C15 1.515696
C15 H40 1.083148
C15 C19 1.470744
C16 H43 1.091484
C16 H42 1.091785
C16 H41 1.090874
C17 H45 1.087093
C17 H44 1.091618
C17 H46 1.091762
C18 H47 1.085731
C18 C20 1.335462
C20 C22 1.462187
C20 H48 1.082322
C21 H49 1.093484
C21 C24 1.464153
C21 C23 1.506163
C23 C25 1.389975
C23 C27 1.387702
C25 C28 1.387638
C25 H50 1.083677
C26 H51 1.096397
C26 C31 1.529450
C26 C30 1.528788
C27 H52 1.082797
C27 C29 1.387657
C28 C32 1.389584
C29 C32 1.384646
C29 H53 1.081874
C32 H54 1.082809
C33 C35 1.389669
C33 C34 1.386838
C34 H55 1.082822
C34 C36 1.387947
C35 C37 1.387083
C35 H56 1.083035
C36 C38 1.387657
C36 H57 1.082371
C37 C38 1.388847
C37 H58 1.082499
C38 H59 1.082003

Solvation input

CPCM Dielectric -0.03666302Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2033.58737176 Eh
Nuclear Repulsion 4452.63567217 Eh
Electronic Energy -6486.22304393 Eh
One Electron Energy -11653.06861829 Eh
Two Electron Energy 5166.84557436 Eh
Potential Energy -4059.35507127 Eh
Kinetic Energy 2025.76769951 Eh
Virial Ratio 2.00386010
Dispersion correction -0.034664070 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -57.95908 55.93636 -2.02272
y -19.42909 19.59885 0.16976
z 48.60257 -45.76088 2.84169
μ [Debye] 8.87644

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58737176 Eh
Final Single Point Energy -2033.62203583
CPCM Dielectric -0.03666302 Eh
Nuclear Repulsion 4452.63567217 Eh
Dispersion correction -0.034664070 Eh

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