GENERAL INFO

Title: coumoxystrobin_CONF218_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423021
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 1.355312
O1 C13 1.349411
O2 C18 1.341166
O2 C21 1.415168
O3 C14 1.209641
O4 C29 1.330419
O4 C31 1.424549
O5 C30 1.324549
O5 C32 1.422547
O6 C29 1.212630
C7 C8 1.503834
C7 H33 1.091964
C7 H34 1.090257
C7 C9 1.532601
C8 C14 1.453768
C8 C10 1.359980
C9 H35 1.094413
C9 C12 1.523199
C9 H36 1.095015
C10 C11 1.445535
C10 C15 1.494336
C11 C13 1.389729
C11 C16 1.403356
C12 H37 1.093724
C12 H38 1.094542
C12 C20 1.521132
C13 C17 1.388007
C15 H41 1.092222
C15 H39 1.091309
C15 H40 1.085768
C16 H42 1.081473
C16 C19 1.373239
C17 C18 1.385953
C17 H43 1.081482
C18 C19 1.402955
C19 H44 1.082395
C20 H47 1.092218
C20 H46 1.091883
C20 H45 1.091173
C21 H48 1.095361
C21 H49 1.091071
C21 C22 1.510600
C22 C24 1.393186
C22 C23 1.400530
C23 C26 1.481133
C23 C25 1.395806
C24 C27 1.384782
C24 H50 1.084256
C25 H51 1.083130
C25 C28 1.384766
C26 C30 1.346686
C26 C29 1.462165
C27 C28 1.387082
C27 H52 1.082293
C28 H53 1.082394
C30 H54 1.086675
C31 H57 1.087303
C31 H56 1.090590
C31 H55 1.090743
C32 H60 1.092160
C32 H59 1.087784
C32 H58 1.091915

Solvation input

CPCM Dielectric -0.04727044Eh

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 -1459.13340256 Eh
Nuclear Repulsion 3401.41982388 Eh
Electronic Energy -4860.55322644 Eh
One Electron Energy -8753.95117048 Eh
Two Electron Energy 3893.39794405 Eh
Potential Energy -2911.97759502 Eh
Kinetic Energy 1452.84419246 Eh
Virial Ratio 2.00432890
Dispersion correction -0.037353596 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.71683 -23.94441 0.77242
y -5.98922 7.79614 1.80691
z -20.55669 17.48474 -3.07196
μ [Debye] 9.26919

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13340256 Eh
Final Single Point Energy -1459.17075615
CPCM Dielectric -0.04727044 Eh
Nuclear Repulsion 3401.41982388 Eh
Dispersion correction -0.037353596 Eh

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