GENERAL INFO

Title: Acrinathrin_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453127
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 1.331640
F2 C30 1.332217
F3 C30 1.332834
F4 C31 1.332677
F5 C31 1.331502
F6 C31 1.332169
O7 C21 1.421357
O7 C19 1.339657
O8 C19 1.204757
O9 C22 1.359795
O9 C26 1.403369
O10 C22 1.201866
O11 C33 1.371118
O11 C28 1.359899
N12 C24 1.148409
C13 C16 1.510795
C13 C17 1.508390
C13 C15 1.523219
C13 C14 1.489483
C14 C18 1.477441
C14 C15 1.522708
C14 H39 1.085768
C15 H40 1.083368
C15 C19 1.472227
C16 H41 1.091750
C16 H42 1.091375
C16 H43 1.090674
C17 H45 1.086496
C17 H46 1.091127
C17 H44 1.091559
C18 C20 1.337426
C18 H47 1.084823
C20 C22 1.459437
C20 H48 1.082281
C21 H49 1.093672
C21 C23 1.508875
C21 C24 1.465738
C23 C25 1.391691
C23 C27 1.384724
C25 H50 1.082160
C25 C28 1.385881
C26 C31 1.528611
C26 H51 1.096512
C26 C30 1.530924
C27 C29 1.390058
C27 H52 1.082475
C28 C32 1.392803
C29 H53 1.081940
C29 C32 1.382516
C32 H54 1.082684
C33 C34 1.386468
C33 C35 1.389400
C34 C36 1.387738
C34 H55 1.081096
C35 C37 1.387288
C35 H56 1.082899
C36 H57 1.082327
C36 C38 1.387278
C37 C38 1.388787
C37 H58 1.082288
C38 H59 1.081998

Solvation input

CPCM Dielectric -0.03842811Eh

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 -2033.58541047 Eh
Nuclear Repulsion 4711.63764263 Eh
Electronic Energy -6745.22305310 Eh
One Electron Energy -12170.14107262 Eh
Two Electron Energy 5424.91801952 Eh
Potential Energy -4059.36029573 Eh
Kinetic Energy 2025.77488526 Eh
Virial Ratio 2.00385557
Dispersion correction -0.040084248 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -47.24904 47.22947 -0.01957
y 12.63962 -11.49483 1.14479
z 29.13245 -27.91058 1.22187
μ [Debye] 4.25620

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58541047 Eh
Final Single Point Energy -2033.62549472
CPCM Dielectric -0.03842811 Eh
Nuclear Repulsion 4711.63764263 Eh
Dispersion correction -0.040084248 Eh

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