GENERAL INFO

Title: Hydramethylnon_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344664
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 1.338364
F2 C34 1.342577
F3 C34 1.337651
F4 C35 1.342125
F5 C35 1.336424
F6 C35 1.342426
N7 C16 1.350817
N7 H46 1.006556
N7 C12 1.444616
N8 C16 1.277434
N8 C13 1.444911
N9 C16 1.387248
N9 N10 1.316388
N9 H47 1.014536
N10 C17 1.291722
C11 C15 1.528124
C11 C14 1.523438
C11 C13 1.534328
C11 C12 1.528550
C12 H36 1.097068
C12 H37 1.091754
C13 H38 1.098362
C13 H39 1.094622
C14 H41 1.092158
C14 H42 1.092281
C14 H40 1.092315
C15 H45 1.090353
C15 H43 1.092097
C15 H44 1.092314
C17 C19 1.453051
C17 C18 1.471190
C18 H48 1.085923
C18 C20 1.338878
C19 H49 1.084747
C19 C21 1.341715
C20 H50 1.086340
C20 C22 1.463438
C21 C23 1.459981
C21 H51 1.085549
C22 C26 1.396073
C22 C24 1.397986
C23 C27 1.396485
C23 C25 1.401032
C24 H52 1.082012
C24 C30 1.381825
C25 C31 1.379719
C25 H53 1.081944
C26 H54 1.083046
C26 C32 1.384542
C27 C33 1.385646
C27 H55 1.083088
C28 C34 1.496207
C28 C32 1.388409
C28 C30 1.392501
C29 C31 1.393794
C29 C35 1.494090
C29 C33 1.387171
C30 H56 1.082125
C31 H57 1.082928
C32 H58 1.081813
C33 H59 1.081482

Solvation input

CPCM Dielectric -0.03245882Eh

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 -1785.40184647 Eh
Nuclear Repulsion 3344.75330027 Eh
Electronic Energy -5130.15514674 Eh
One Electron Energy -9095.38824714 Eh
Two Electron Energy 3965.23310040 Eh
Potential Energy -3563.71911407 Eh
Kinetic Energy 1778.31726760 Eh
Virial Ratio 2.00398387
Dispersion correction -0.025423400 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.03940 26.16601 0.12661
y 76.38229 -75.10095 1.28134
z -0.56684 0.20166 -0.36518
μ [Debye] 3.40185

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1785.40184647 Eh
Final Single Point Energy -1785.42726987
CPCM Dielectric -0.03245882 Eh
Nuclear Repulsion 3344.75330027 Eh
Dispersion correction -0.025423400 Eh

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