GENERAL INFO

Title: coumoxystrobin_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422929
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 1.354154
O1 C13 1.349537
O2 C18 1.341884
O2 C21 1.420472
O3 C14 1.209800
O4 C29 1.329397
O4 C31 1.424331
O5 C30 1.320303
O5 C32 1.426312
O6 C29 1.212665
C7 C9 1.533129
C7 H33 1.091860
C7 H34 1.089807
C7 C8 1.502819
C8 C10 1.360634
C8 C14 1.455312
C9 H36 1.093768
C9 C12 1.522551
C9 H35 1.094235
C10 C11 1.447483
C10 C15 1.494300
C11 C16 1.403674
C11 C13 1.389521
C12 H38 1.093881
C12 C20 1.521309
C12 H37 1.094527
C13 C17 1.386913
C15 H39 1.091760
C15 H41 1.084532
C15 H40 1.091550
C16 H42 1.081375
C16 C19 1.373858
C17 H43 1.079734
C17 C18 1.385717
C18 C19 1.402454
C19 H44 1.082408
C20 H45 1.091180
C20 H46 1.091981
C20 H47 1.092041
C21 H48 1.093568
C21 H49 1.090954
C21 C22 1.509184
C22 C24 1.392744
C22 C23 1.400034
C23 C26 1.482720
C23 C25 1.394834
C24 C27 1.385576
C24 H50 1.083185
C25 H51 1.083123
C25 C28 1.385129
C26 C29 1.466359
C26 C30 1.346792
C27 C28 1.387315
C27 H52 1.082435
C28 H53 1.082426
C30 H54 1.087974
C31 H57 1.090649
C31 H56 1.090402
C31 H55 1.086911
C32 H58 1.092287
C32 H59 1.092706
C32 H60 1.087121

Solvation input

CPCM Dielectric -0.03953720Eh

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 -1459.13840044 Eh
Nuclear Repulsion 3250.90932070 Eh
Electronic Energy -4710.04772114 Eh
One Electron Energy -8453.07509854 Eh
Two Electron Energy 3743.02737740 Eh
Potential Energy -2911.96697153 Eh
Kinetic Energy 1452.82857109 Eh
Virial Ratio 2.00434313
Dispersion correction -0.032866194 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.34974 -30.86547 0.48427
y -2.00568 3.99691 1.99123
z 6.28710 -5.85739 0.42972
μ [Debye] 5.32213

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13840044 Eh
Final Single Point Energy -1459.17126664
CPCM Dielectric -0.0395372 Eh
Nuclear Repulsion 3250.9093207 Eh
Dispersion correction -0.032866194 Eh

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