GENERAL INFO

Title: coumoxystrobin_CONF162_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422817
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 1.356011
O1 C13 1.354145
O2 C18 1.344984
O2 C21 1.416190
O3 C14 1.212654
O4 C29 1.329512
O4 C31 1.426417
O5 C30 1.323871
O5 C32 1.426821
O6 C29 1.216170
C7 H34 1.090040
C7 H33 1.091173
C7 C8 1.503608
C7 C9 1.532053
C8 C14 1.452521
C8 C10 1.359917
C9 H35 1.094116
C9 C12 1.523134
C9 H36 1.094757
C10 C15 1.493532
C10 C11 1.445573
C11 C13 1.393744
C11 C16 1.397903
C12 H37 1.093720
C12 H38 1.094821
C12 C20 1.521026
C13 C17 1.380761
C15 H41 1.091021
C15 H39 1.085236
C15 H40 1.091522
C16 H42 1.081237
C16 C19 1.379461
C17 C18 1.389189
C17 H43 1.083053
C18 C19 1.398489
C19 H44 1.080325
C20 H46 1.091712
C20 H45 1.091637
C20 H47 1.090684
C21 H49 1.094474
C21 H48 1.091061
C21 C22 1.510047
C22 C24 1.392987
C22 C23 1.401425
C23 C26 1.481297
C23 C25 1.396316
C24 C27 1.385053
C24 H50 1.083886
C25 H51 1.082863
C25 C28 1.385016
C26 C30 1.346338
C26 C29 1.462310
C27 H52 1.082043
C27 C28 1.386827
C28 H53 1.082017
C30 H54 1.086898
C31 H56 1.089936
C31 H57 1.086393
C31 H55 1.089897
C32 H59 1.091074
C32 H60 1.086608
C32 H58 1.090875

Solvation input

CPCM Dielectric -0.05681573Eh

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 -1459.12501085 Eh
Nuclear Repulsion 3384.73949566 Eh
Electronic Energy -4843.86450651 Eh
One Electron Energy -8720.50467482 Eh
Two Electron Energy 3876.64016831 Eh
Potential Energy -2911.96301091 Eh
Kinetic Energy 1452.83800007 Eh
Virial Ratio 2.00432740
Dispersion correction -0.037669119 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.87971 -22.66261 -0.78290
y -6.04538 8.60310 2.55773
z -18.46389 15.15279 -3.31110
μ [Debye] 10.81931

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12501085 Eh
Final Single Point Energy -1459.16267997
CPCM Dielectric -0.05681573 Eh
Nuclear Repulsion 3384.73949566 Eh
Dispersion correction -0.037669119 Eh

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