GENERAL INFO

Title: coumoxystrobin_CONF363_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422739
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 C13 1.353056
O1 C14 1.355581
O2 C21 1.416368
O2 C18 1.344006
O3 C14 1.212999
O4 C29 1.329247
O4 C31 1.425831
O5 C30 1.324275
O5 C32 1.425526
O6 C29 1.216266
C7 H34 1.089507
C7 C8 1.502808
C7 H33 1.092639
C7 C9 1.534007
C8 C14 1.451987
C8 C10 1.360716
C9 C12 1.528906
C9 H35 1.092582
C9 H36 1.093283
C10 C15 1.493426
C10 C11 1.446579
C11 C16 1.403776
C11 C13 1.389219
C12 H37 1.093065
C12 C20 1.523118
C12 H38 1.094405
C13 C17 1.387722
C15 H39 1.084607
C15 H40 1.091416
C15 H41 1.092317
C16 H42 1.081098
C16 C19 1.373586
C17 H43 1.081601
C17 C18 1.385469
C18 C19 1.402381
C19 H44 1.082375
C20 H46 1.092117
C20 H45 1.091209
C20 H47 1.088157
C21 H48 1.091086
C21 C22 1.510003
C21 H49 1.094578
C22 C24 1.392967
C22 C23 1.401121
C23 C26 1.481555
C23 C25 1.395792
C24 H50 1.083994
C24 C27 1.385387
C25 H51 1.082901
C25 C28 1.385224
C26 C29 1.462144
C26 C30 1.346015
C27 C28 1.386973
C27 H52 1.082066
C28 H53 1.082120
C30 H54 1.087162
C31 H57 1.086371
C31 H55 1.089969
C31 H56 1.090016
C32 H58 1.091317
C32 H59 1.086341
C32 H60 1.091606

Solvation input

CPCM Dielectric -0.05626590Eh

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 -1459.12146699 Eh
Nuclear Repulsion 3395.23902712 Eh
Electronic Energy -4854.36049412 Eh
One Electron Energy -8741.69497709 Eh
Two Electron Energy 3887.33448298 Eh
Potential Energy -2911.96114574 Eh
Kinetic Energy 1452.83967875 Eh
Virial Ratio 2.00432380
Dispersion correction -0.038140938 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.26568 -22.48420 -0.21852
y -16.24923 15.19746 -1.05178
z 3.66030 -1.87629 1.78401
μ [Debye] 5.29323

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12146699 Eh
Final Single Point Energy -1459.15960793
CPCM Dielectric -0.0562659 Eh
Nuclear Repulsion 3395.23902712 Eh
Dispersion correction -0.038140938 Eh

Report data Creative Commons License
This HTML file Creative Commons License