GENERAL INFO

Title: Acrinathrin_CONF439_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453198
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 1.332065
F2 C30 1.330772
F3 C30 1.332959
F4 C31 1.331837
F5 C31 1.331134
F6 C31 1.333672
O7 C21 1.416098
O7 C19 1.339904
O8 C19 1.201365
O9 C26 1.401819
O9 C22 1.350028
O10 C22 1.202994
O11 C28 1.360856
O11 C33 1.371414
N12 C24 1.148324
C13 C16 1.507812
C13 C17 1.508454
C13 C15 1.503719
C13 C14 1.505615
C14 H39 1.086049
C14 C18 1.480205
C14 C15 1.506763
C15 C19 1.484619
C15 H40 1.086975
C16 H42 1.091651
C16 H41 1.091836
C16 H43 1.090994
C17 H46 1.091359
C17 H45 1.090650
C17 H44 1.091632
C18 C20 1.337049
C18 H47 1.086452
C20 C22 1.462130
C20 H48 1.082728
C21 H49 1.093724
C21 C24 1.467612
C21 C23 1.515784
C23 C27 1.386380
C23 C25 1.391038
C25 H50 1.082153
C25 C28 1.387324
C26 H51 1.096784
C26 C30 1.529719
C26 C31 1.531291
C27 H52 1.082322
C27 C29 1.389143
C28 C32 1.390626
C29 H53 1.082001
C29 C32 1.382593
C32 H54 1.082625
C33 C35 1.386382
C33 C34 1.388822
C34 H55 1.083241
C34 C36 1.386915
C35 H56 1.082919
C35 C37 1.388770
C36 H57 1.082406
C36 C38 1.389364
C37 H58 1.082441
C37 C38 1.387709
C38 H59 1.082066

Solvation input

CPCM Dielectric -0.04246727Eh

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 -2033.57923858 Eh
Nuclear Repulsion 4719.29562756 Eh
Electronic Energy -6752.87486615 Eh
One Electron Energy -12183.94433026 Eh
Two Electron Energy 5431.06946412 Eh
Potential Energy -4059.34789880 Eh
Kinetic Energy 2025.76866022 Eh
Virial Ratio 2.00385561
Dispersion correction -0.042575145 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -29.67655 31.00330 1.32676
y -25.32509 24.28191 -1.04318
z 45.65901 -42.80523 2.85378
μ [Debye] 8.42734

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.57923858 Eh
Final Single Point Energy -2033.62181373
CPCM Dielectric -0.04246727 Eh
Nuclear Repulsion 4719.29562756 Eh
Dispersion correction -0.042575145 Eh

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