GENERAL INFO

Title: Acrinathrin_CONF288_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453165
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 1.335096
F2 C30 1.330610
F3 C30 1.331905
F4 C31 1.332653
F5 C31 1.332309
F6 C31 1.330751
O7 C19 1.346904
O7 C21 1.418616
O8 C19 1.202113
O9 C22 1.358515
O9 C26 1.403733
O10 C22 1.202118
O11 C28 1.362377
O11 C33 1.370203
N12 C24 1.148322
C13 C17 1.509593
C13 C15 1.504775
C13 C16 1.511897
C13 C14 1.499330
C14 C18 1.469275
C14 C15 1.538093
C14 H39 1.082100
C15 C19 1.473379
C15 H40 1.083804
C16 H43 1.091492
C16 H41 1.090827
C16 H42 1.091412
C17 H44 1.091349
C17 H46 1.091093
C17 H45 1.085463
C18 C20 1.339640
C18 H47 1.083797
C20 C22 1.461430
C20 H48 1.082170
C21 H49 1.093457
C21 C24 1.467256
C21 C23 1.516139
C23 C25 1.385889
C23 C27 1.391540
C25 C28 1.389048
C25 H50 1.083452
C26 C31 1.529683
C26 C30 1.528962
C26 H51 1.096267
C27 H52 1.082683
C27 C29 1.385695
C28 C32 1.387591
C29 H53 1.081033
C29 C32 1.386811
C32 H54 1.082395
C33 C35 1.386810
C33 C34 1.389553
C34 C36 1.387113
C34 H55 1.083095
C35 C37 1.388011
C35 H56 1.082874
C36 C38 1.388910
C36 H57 1.082390
C37 C38 1.387611
C37 H58 1.082396
C38 H59 1.082025

Solvation input

CPCM Dielectric -0.03954075Eh

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 -2033.58689736 Eh
Nuclear Repulsion 4357.96637467 Eh
Electronic Energy -6391.55327203 Eh
One Electron Energy -11462.57932760 Eh
Two Electron Energy 5071.02605557 Eh
Potential Energy -4059.33932960 Eh
Kinetic Energy 2025.75243223 Eh
Virial Ratio 2.00386743
Dispersion correction -0.033690009 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -52.21382 53.66786 1.45405
y -7.28073 8.47643 1.19569
z 18.92207 -19.20457 -0.28250
μ [Debye] 4.83860

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58689736 Eh
Final Single Point Energy -2033.62058737
CPCM Dielectric -0.03954075 Eh
Nuclear Repulsion 4357.96637467 Eh
Dispersion correction -0.033690009 Eh

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