GENERAL INFO

Title: coumoxystrobin_CONF1016_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423086
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
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
O1 C13 1.349154
O1 C14 1.355994
O2 C18 1.337523
O2 C21 1.427065
O3 C14 1.209173
O4 C29 1.328568
O4 C31 1.424755
O5 C30 1.320038
O5 C32 1.424633
O6 C29 1.213143
C7 C9 1.529499
C7 H34 1.091365
C7 C8 1.501356
C7 H33 1.091442
C8 C10 1.359559
C8 C14 1.453385
C9 C12 1.522106
C9 H36 1.095109
C9 H35 1.094512
C10 C11 1.445578
C10 C15 1.494122
C11 C13 1.390108
C11 C16 1.403472
C12 H37 1.094265
C12 H38 1.094540
C12 C20 1.520833
C13 C17 1.388512
C15 H39 1.091729
C15 H40 1.085491
C15 H41 1.091544
C16 H42 1.081531
C16 C19 1.372639
C17 H43 1.081842
C17 C18 1.387045
C18 C19 1.404214
C19 H44 1.082344
C20 H47 1.091959
C20 H45 1.091080
C20 H46 1.091898
C21 H49 1.094733
C21 H48 1.092632
C21 C22 1.498741
C22 C24 1.393350
C22 C23 1.399584
C23 C25 1.394956
C23 C26 1.483090
C24 H50 1.083920
C24 C27 1.384409
C25 H51 1.083094
C25 C28 1.384544
C26 C29 1.467727
C26 C30 1.345305
C27 H52 1.082290
C27 C28 1.388428
C28 H53 1.082464
C30 H54 1.087900
C31 H57 1.087013
C31 H55 1.090601
C31 H56 1.090576
C32 H58 1.092050
C32 H59 1.086763
C32 H60 1.091097

Solvation input

CPCM Dielectric -0.04594175Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.13813613 Eh
Nuclear Repulsion 3112.63677650 Eh
Electronic Energy -4571.77491263 Eh
One Electron Energy -8175.96542242 Eh
Two Electron Energy 3604.19050979 Eh
Potential Energy -2911.98516325 Eh
Kinetic Energy 1452.84702712 Eh
Virial Ratio 2.00433019
Dispersion correction -0.029921104 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.38944 -36.47842 -0.08898
y 1.62094 -0.25543 1.36551
z -2.17463 -0.43853 -2.61316
μ [Debye] 7.49772

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13813613 Eh
Final Single Point Energy -1459.16805724
CPCM Dielectric -0.04594175 Eh
Nuclear Repulsion 3112.6367765 Eh
Dispersion correction -0.029921104 Eh

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