GENERAL INFO

Title: Acrinathrin_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453236
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 1.332401
F2 C30 1.332493
F3 C30 1.332188
F4 C31 1.332328
F5 C31 1.331410
F6 C31 1.332055
O7 C21 1.421880
O7 C19 1.336609
O8 C19 1.207909
O9 C22 1.358034
O9 C26 1.404448
O10 C22 1.203812
O11 C33 1.376211
O11 C28 1.363382
N12 C24 1.150198
C13 C16 1.511246
C13 C17 1.508368
C13 C15 1.523994
C13 C14 1.487484
C14 C18 1.477412
C14 C15 1.524387
C14 H39 1.085919
C15 H40 1.083037
C15 C19 1.470508
C16 H41 1.091274
C16 H42 1.090940
C16 H43 1.090398
C17 H45 1.086428
C17 H46 1.090810
C17 H44 1.091274
C18 C20 1.337550
C18 H47 1.084666
C20 C22 1.458869
C20 H48 1.082229
C21 H49 1.093942
C21 C23 1.508438
C21 C24 1.465022
C23 C25 1.391898
C23 C27 1.384734
C25 H50 1.082792
C25 C28 1.385994
C26 C31 1.527229
C26 H51 1.095914
C26 C30 1.529746
C27 C29 1.389970
C27 H52 1.082249
C28 C32 1.392483
C29 H53 1.081586
C29 C32 1.382575
C32 H54 1.082491
C33 C34 1.385443
C33 C35 1.388957
C34 C36 1.388604
C34 H55 1.081403
C35 C37 1.387121
C35 H56 1.082882
C36 H57 1.081961
C36 C38 1.387353
C37 C38 1.389402
C37 H58 1.081986
C38 H59 1.081729

Solvation input

CPCM Dielectric -0.04666032Eh

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 -2033.57240201 Eh
Nuclear Repulsion 4717.10853450 Eh
Electronic Energy -6750.68093652 Eh
One Electron Energy -12181.35235702 Eh
Two Electron Energy 5430.67142050 Eh
Potential Energy -4059.33649236 Eh
Kinetic Energy 2025.76409035 Eh
Virial Ratio 2.00385450
Dispersion correction -0.040237567 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -47.50201 47.33010 -0.17191
y 12.47598 -11.23871 1.23726
z 28.69951 -27.32767 1.37183
μ [Debye] 4.71591

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.57240201 Eh
Final Single Point Energy -2033.61263958
CPCM Dielectric -0.04666032 Eh
Nuclear Repulsion 4717.1085345 Eh
Dispersion correction -0.040237567 Eh

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