GENERAL INFO

Title: coumoxystrobin_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422907
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 1.353723
O1 C13 1.349375
O2 C18 1.341757
O2 C21 1.420421
O3 C14 1.210196
O4 C29 1.330737
O4 C31 1.424382
O5 C32 1.424402
O5 C30 1.316502
O6 C29 1.213014
C7 C9 1.533360
C7 H33 1.091818
C7 H34 1.089660
C7 C8 1.502664
C8 C10 1.360679
C8 C14 1.454963
C9 H36 1.093691
C9 C12 1.522359
C9 H35 1.094208
C10 C11 1.447698
C10 C15 1.494266
C11 C16 1.403734
C11 C13 1.389540
C12 H38 1.093891
C12 C20 1.521224
C12 H37 1.094466
C13 C17 1.387455
C15 H40 1.091794
C15 H39 1.084656
C15 H41 1.091530
C16 H42 1.081398
C16 C19 1.373561
C17 H43 1.080583
C17 C18 1.385900
C18 C19 1.402767
C19 H44 1.082411
C20 H45 1.091164
C20 H46 1.091932
C20 H47 1.091904
C21 C22 1.508821
C21 H48 1.093372
C21 H49 1.091049
C22 C24 1.393132
C22 C23 1.400099
C23 C26 1.482023
C23 C25 1.395417
C24 C27 1.385017
C24 H50 1.083193
C25 H51 1.083037
C25 C28 1.384686
C26 C29 1.465129
C26 C30 1.348728
C27 C28 1.387535
C27 H52 1.082428
C28 H53 1.082381
C30 H54 1.087975
C31 H57 1.090640
C31 H56 1.090385
C31 H55 1.086901
C32 H60 1.089560
C32 H59 1.090803
C32 H58 1.088098

Solvation input

CPCM Dielectric -0.03948437Eh

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 -1459.13694161 Eh
Nuclear Repulsion 3243.59094714 Eh
Electronic Energy -4702.72788875 Eh
One Electron Energy -8438.45199294 Eh
Two Electron Energy 3735.72410419 Eh
Potential Energy -2911.96571685 Eh
Kinetic Energy 1452.82877523 Eh
Virial Ratio 2.00434199
Dispersion correction -0.032450999 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.67656 -30.27847 0.39809
y -1.99579 3.93171 1.93592
z 6.37785 -6.17570 0.20215
μ [Debye] 5.04989

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13694161 Eh
Final Single Point Energy -1459.16939261
CPCM Dielectric -0.03948437 Eh
Nuclear Repulsion 3243.59094714 Eh
Dispersion correction -0.032450999 Eh

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