GENERAL INFO

Title: Hydramethylnon_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344663
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C25H24F6N4
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 C34 1.341722
F2 C34 1.340262
F3 C34 1.336035
F4 C35 1.340816
F5 C35 1.343533
F6 C35 1.335448
N7 C12 1.443751
N7 H46 1.006356
N7 C16 1.350399
N8 C13 1.445194
N8 C16 1.278183
N9 N10 1.317252
N9 C16 1.386202
N9 H47 1.014441
N10 C17 1.290069
C11 C15 1.528037
C11 C14 1.522864
C11 C13 1.534120
C11 C12 1.527806
C12 H37 1.091692
C12 H36 1.097192
C13 H38 1.098499
C13 H39 1.094768
C14 H42 1.092468
C14 H41 1.092374
C14 H40 1.092105
C15 H44 1.090373
C15 H45 1.092166
C15 H43 1.092506
C17 C19 1.452297
C17 C18 1.473144
C18 H48 1.086124
C18 C20 1.337675
C19 H49 1.084911
C19 C21 1.341805
C20 H50 1.086564
C20 C22 1.463884
C21 H51 1.085589
C21 C23 1.459312
C22 C24 1.394859
C22 C26 1.398883
C23 C25 1.396356
C23 C27 1.400537
C24 C30 1.385863
C24 H52 1.083060
C25 C31 1.385487
C25 H53 1.083205
C26 H54 1.082172
C26 C32 1.380722
C27 C33 1.379742
C27 H55 1.081886
C28 C34 1.496356
C28 C32 1.393932
C28 C30 1.387212
C29 C33 1.393476
C29 C35 1.493711
C29 C31 1.387394
C30 H56 1.081593
C31 H57 1.081589
C32 H58 1.082556
C33 H59 1.082818

Solvation input

CPCM Dielectric -0.03259951Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1785.40174424 Eh
Nuclear Repulsion 3347.49287021 Eh
Electronic Energy -5132.89461445 Eh
One Electron Energy -9100.85835471 Eh
Two Electron Energy 3967.96374026 Eh
Potential Energy -3563.73227916 Eh
Kinetic Energy 1778.33053492 Eh
Virial Ratio 2.00397632
Dispersion correction -0.025511502 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.40452 26.52975 0.12523
y 77.57669 -76.27117 1.30552
z -0.33806 -0.13210 -0.47016
μ [Debye] 3.54133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1785.40174424 Eh
Final Single Point Energy -1785.42725574
CPCM Dielectric -0.03259951 Eh
Nuclear Repulsion 3347.49287021 Eh
Dispersion correction -0.025511502 Eh

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