GENERAL INFO

Title: coumoxystrobin_CONF149_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422822
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 1.356127
O1 C13 1.354113
O2 C21 1.415366
O2 C18 1.342981
O3 C14 1.212979
O4 C31 1.426820
O4 C29 1.328435
O5 C32 1.426637
O5 C30 1.322932
O6 C29 1.216302
C7 H34 1.091191
C7 H33 1.090276
C7 C8 1.501616
C7 C9 1.530563
C8 C14 1.450668
C8 C10 1.360344
C9 H36 1.093823
C9 H35 1.094722
C9 C12 1.524428
C10 C15 1.492942
C10 C11 1.444708
C11 C13 1.389519
C11 C16 1.403021
C12 H37 1.094273
C12 C20 1.521954
C12 H38 1.092915
C13 C17 1.386896
C15 H39 1.085187
C15 H41 1.091318
C15 H40 1.091631
C16 H42 1.081201
C16 C19 1.373344
C17 H43 1.081262
C17 C18 1.386098
C18 C19 1.402290
C19 H44 1.082064
C20 H45 1.090677
C20 H47 1.091935
C20 H46 1.090782
C21 H48 1.094780
C21 H49 1.090865
C21 C22 1.511439
C22 C23 1.400507
C22 C24 1.394742
C23 C26 1.482348
C23 C25 1.397416
C24 H50 1.083802
C24 C27 1.383835
C25 H51 1.083131
C25 C28 1.383792
C26 C29 1.466855
C26 C30 1.344744
C27 H52 1.081983
C27 C28 1.387593
C28 H53 1.081957
C30 H54 1.087079
C31 H55 1.090525
C31 H56 1.089653
C31 H57 1.086439
C32 H58 1.090799
C32 H60 1.090310
C32 H59 1.086366

Solvation input

CPCM Dielectric -0.05595156Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.12358630 Eh
Nuclear Repulsion 3337.70743773 Eh
Electronic Energy -4796.83102403 Eh
One Electron Energy -8627.36530046 Eh
Two Electron Energy 3830.53427643 Eh
Potential Energy -2911.96225455 Eh
Kinetic Energy 1452.83866826 Eh
Virial Ratio 2.00432596
Dispersion correction -0.035865480 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.14517 -29.78285 -1.63768
y 1.45019 -3.71811 -2.26793
z 10.84127 -9.85660 0.98468
μ [Debye] 7.53809

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1235863 Eh
Final Single Point Energy -1459.15945178
CPCM Dielectric -0.05595156 Eh
Nuclear Repulsion 3337.70743773 Eh
Dispersion correction -0.035865480 Eh

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