GENERAL INFO

Title: coumoxystrobin_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422951
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 1.355147
O1 C13 1.349219
O2 C21 1.420921
O2 C18 1.342063
O3 C14 1.210056
O4 C29 1.329574
O4 C31 1.425395
O5 C30 1.320632
O5 C32 1.425858
O6 C29 1.212538
C7 H33 1.091631
C7 C9 1.532404
C7 H34 1.090308
C7 C8 1.504334
C8 C10 1.360228
C8 C14 1.453861
C9 H35 1.094469
C9 C12 1.522954
C9 H36 1.094850
C10 C15 1.494025
C10 C11 1.445386
C11 C13 1.389758
C11 C16 1.403342
C12 C20 1.521367
C12 H37 1.093902
C12 H38 1.094161
C13 C17 1.386719
C15 H39 1.091337
C15 H40 1.085543
C15 H41 1.091897
C16 H42 1.081440
C16 C19 1.373861
C17 H43 1.079744
C17 C18 1.385801
C18 C19 1.402520
C19 H44 1.082374
C20 H47 1.092050
C20 H46 1.091122
C20 H45 1.092241
C21 H48 1.093610
C21 H49 1.090884
C21 C22 1.508775
C22 C24 1.392992
C22 C23 1.399782
C23 C26 1.482692
C23 C25 1.395113
C24 C27 1.385248
C24 H50 1.083250
C25 H51 1.083090
C25 C28 1.384778
C26 C30 1.347351
C26 C29 1.466953
C27 H52 1.082452
C27 C28 1.387546
C28 H53 1.082413
C30 H54 1.087955
C31 H55 1.090554
C31 H57 1.090397
C31 H56 1.087039
C32 H60 1.090647
C32 H58 1.090840
C32 H59 1.086047

Solvation input

CPCM Dielectric -0.03964970Eh

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 -1459.13833587 Eh
Nuclear Repulsion 3269.67121117 Eh
Electronic Energy -4728.80954704 Eh
One Electron Energy -8490.76119351 Eh
Two Electron Energy 3761.95164646 Eh
Potential Energy -2911.97240269 Eh
Kinetic Energy 1452.83406682 Eh
Virial Ratio 2.00433929
Dispersion correction -0.032885756 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.79478 -27.32698 0.46780
y 1.10335 0.91716 2.02051
z -11.00365 10.89570 -0.10795
μ [Debye] 5.27872

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13833587 Eh
Final Single Point Energy -1459.17122163
CPCM Dielectric -0.0396497 Eh
Nuclear Repulsion 3269.67121117 Eh
Dispersion correction -0.032885756 Eh

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