GENERAL INFO

Title: coumoxystrobin_CONF1010_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423087
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 1.356064
O1 C13 1.349358
O2 C18 1.338572
O2 C21 1.425865
O3 C14 1.209158
O4 C29 1.326639
O4 C31 1.424200
O5 C30 1.321130
O5 C32 1.424381
O6 C29 1.212840
C7 H33 1.090527
C7 H34 1.091519
C7 C8 1.502174
C7 C9 1.530784
C8 C10 1.359566
C8 C14 1.453552
C9 C12 1.525211
C9 H36 1.094126
C9 H35 1.094744
C10 C11 1.446280
C10 C15 1.493920
C11 C13 1.389985
C11 C16 1.403674
C12 H37 1.094697
C12 H38 1.093413
C12 C20 1.521986
C13 C17 1.388881
C15 H40 1.091650
C15 H39 1.085506
C15 H41 1.091673
C16 H42 1.081501
C16 C19 1.372819
C17 C18 1.387144
C17 H43 1.081764
C18 C19 1.404030
C19 H44 1.082339
C20 H47 1.091210
C20 H45 1.091085
C20 H46 1.092156
C21 C22 1.499611
C21 H48 1.094809
C21 H49 1.093729
C22 C24 1.392046
C22 C23 1.399931
C23 C26 1.482173
C23 C25 1.394270
C24 C27 1.385486
C24 H50 1.083936
C25 C28 1.385554
C25 H51 1.083020
C26 C30 1.345377
C26 C29 1.466774
C27 H52 1.082325
C27 C28 1.387502
C28 H53 1.082469
C30 H54 1.087835
C31 H57 1.090341
C31 H55 1.086682
C31 H56 1.090743
C32 H60 1.087059
C32 H59 1.091281
C32 H58 1.091463

Solvation input

CPCM Dielectric -0.04648758Eh

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 -1459.13742429 Eh
Nuclear Repulsion 3126.31344910 Eh
Electronic Energy -4585.45087339 Eh
One Electron Energy -8204.07408064 Eh
Two Electron Energy 3618.62320725 Eh
Potential Energy -2911.97921472 Eh
Kinetic Energy 1452.84179043 Eh
Virial Ratio 2.00433332
Dispersion correction -0.030021361 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.15354 -31.01309 -1.85955
y -4.15784 5.20657 1.04873
z 12.70034 -11.89862 0.80172
μ [Debye] 5.79647

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13742429 Eh
Final Single Point Energy -1459.16744565
CPCM Dielectric -0.04648758 Eh
Nuclear Repulsion 3126.3134491 Eh
Dispersion correction -0.030021361 Eh

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