GENERAL INFO

Title: Acynonapyr_CONF375_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348620
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H26F6N2O3
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 C32 1.335965
F2 C32 1.342684
F3 C32 1.343936
F4 C33 1.342345
F5 C33 1.341983
F6 C33 1.336438
O7 C20 1.338536
O7 C16 1.429550
O8 N10 1.415939
O8 C21 1.339122
O9 C22 1.342231
O9 C31 1.420478
N10 C12 1.464066
N10 C13 1.466551
N11 C29 1.329723
N11 C21 1.312535
C12 H36 1.092861
C12 C17 1.531344
C12 C14 1.532659
C13 C18 1.530181
C13 H37 1.092034
C13 C15 1.528703
C14 H38 1.093371
C14 H39 1.092035
C14 C16 1.527703
C15 H40 1.091926
C15 H41 1.093560
C15 C16 1.522879
C16 H42 1.091689
C17 H43 1.092680
C17 H44 1.093264
C17 C19 1.527252
C18 H45 1.093611
C18 H46 1.092892
C18 C19 1.528037
C19 H48 1.092318
C19 H47 1.091484
C20 C23 1.383528
C20 C22 1.414780
C21 C24 1.401210
C22 C25 1.379527
C23 C26 1.394298
C23 H49 1.081385
C24 C28 1.371562
C24 H50 1.081439
C25 C27 1.399019
C25 H51 1.082053
C26 H52 1.081057
C26 C27 1.379210
C27 C32 1.492164
C28 C30 1.398669
C28 H53 1.082742
C29 H54 1.083409
C29 C30 1.380762
C30 C33 1.490048
C31 H56 1.096541
C31 C34 1.512480
C31 H55 1.096710
C34 H57 1.093035
C34 H58 1.092957
C34 C35 1.520940
C35 H59 1.089981
C35 H60 1.091507
C35 H61 1.091563

Solvation input

CPCM Dielectric -0.03086397Eh

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 -1864.67964451 Eh
Nuclear Repulsion 3737.70968766 Eh
Electronic Energy -5602.38933217 Eh
One Electron Energy -9994.74957936 Eh
Two Electron Energy 4392.36024719 Eh
Potential Energy -3722.01878607 Eh
Kinetic Energy 1857.33914156 Eh
Virial Ratio 2.00395216
Dispersion correction -0.030410855 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.09371 -13.82564 -0.73193
y -11.16329 10.97291 -0.19038
z -5.51276 4.10086 -1.41190
μ [Debye] 4.07119

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.67964451 Eh
Final Single Point Energy -1864.71005537
CPCM Dielectric -0.03086397 Eh
Nuclear Repulsion 3737.70968766 Eh
Dispersion correction -0.030410855 Eh

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