GENERAL INFO

Title: coumoxystrobin_CONF160_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423049
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 C14 1.355553
O1 C13 1.350548
O2 C18 1.342378
O2 C21 1.415545
O3 C14 1.209033
O4 C29 1.329891
O4 C31 1.423939
O5 C30 1.323499
O5 C32 1.423938
O6 C29 1.212809
C7 H33 1.091544
C7 C8 1.504221
C7 H34 1.090479
C7 C9 1.532362
C8 C14 1.455858
C8 C10 1.359126
C9 C12 1.523351
C9 H36 1.094925
C9 H35 1.094535
C10 C15 1.494368
C10 C11 1.446343
C11 C13 1.394352
C11 C16 1.397679
C12 H37 1.093737
C12 H38 1.094838
C12 C20 1.521541
C13 C17 1.381633
C15 H40 1.091007
C15 H41 1.085565
C15 H39 1.092045
C16 H42 1.081384
C16 C19 1.379066
C17 C18 1.389626
C17 H43 1.083491
C18 C19 1.398588
C19 H44 1.080352
C20 H45 1.092103
C20 H46 1.092193
C20 H47 1.090935
C21 H49 1.095062
C21 H48 1.091383
C21 C22 1.510486
C22 C24 1.392655
C22 C23 1.401181
C23 C26 1.480630
C23 C25 1.395731
C24 C27 1.385376
C24 H50 1.084313
C25 H51 1.083081
C25 C28 1.384959
C26 C30 1.345177
C26 C29 1.464560
C27 H52 1.082390
C27 C28 1.386569
C28 H53 1.082445
C30 H54 1.087610
C31 H55 1.090636
C31 H56 1.087316
C31 H57 1.090639
C32 H59 1.091990
C32 H58 1.091464
C32 H60 1.087130

Solvation input

CPCM Dielectric -0.04556086Eh

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 -1459.13466588 Eh
Nuclear Repulsion 3377.76682123 Eh
Electronic Energy -4836.90148711 Eh
One Electron Energy -8706.42169562 Eh
Two Electron Energy 3869.52020852 Eh
Potential Energy -2911.98245917 Eh
Kinetic Energy 1452.84779330 Eh
Virial Ratio 2.00432728
Dispersion correction -0.037369164 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.90566 -22.67621 -0.77055
y -6.14251 8.42039 2.27788
z -18.67499 15.61678 -3.05821
μ [Debye] 9.88859

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13466588 Eh
Final Single Point Energy -1459.17203504
CPCM Dielectric -0.04556086 Eh
Nuclear Repulsion 3377.76682123 Eh
Dispersion correction -0.037369164 Eh

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