GENERAL INFO

Title: coumoxystrobin_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422777
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 1.357023
O1 C13 1.353562
O2 C18 1.343043
O2 C21 1.412512
O3 C14 1.213468
O4 C29 1.328085
O4 C31 1.426449
O5 C30 1.322792
O5 C32 1.426484
O6 C29 1.216604
C7 C8 1.504536
C7 H34 1.089875
C7 H33 1.091538
C7 C9 1.531371
C8 C14 1.450545
C8 C10 1.360905
C9 H35 1.094127
C9 H36 1.094470
C9 C12 1.522442
C10 C15 1.493101
C10 C11 1.444135
C11 C13 1.389358
C11 C16 1.403198
C12 H38 1.094272
C12 C20 1.521458
C12 H37 1.093565
C13 C17 1.387463
C15 H40 1.090617
C15 H39 1.091846
C15 H41 1.085205
C16 H42 1.081045
C16 C19 1.372455
C17 H43 1.081345
C17 C18 1.386085
C18 C19 1.402495
C19 H44 1.081981
C20 H46 1.091665
C20 H45 1.091546
C20 H47 1.090632
C21 C22 1.512973
C21 H49 1.091220
C21 H48 1.095161
C22 C24 1.395688
C22 C23 1.400148
C23 C26 1.482108
C23 C25 1.398432
C24 H50 1.083920
C24 C27 1.382493
C25 H51 1.082796
C25 C28 1.382875
C26 C30 1.344657
C26 C29 1.466700
C27 C28 1.388005
C27 H52 1.081813
C28 H53 1.081948
C30 H54 1.087062
C31 H55 1.090251
C31 H57 1.086358
C31 H56 1.089585
C32 H59 1.086198
C32 H58 1.090884
C32 H60 1.090478

Solvation input

CPCM Dielectric -0.05571175Eh

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 -1459.12256489 Eh
Nuclear Repulsion 3419.74094982 Eh
Electronic Energy -4878.86351471 Eh
One Electron Energy -8791.32940386 Eh
Two Electron Energy 3912.46588915 Eh
Potential Energy -2911.96506992 Eh
Kinetic Energy 1452.84250503 Eh
Virial Ratio 2.00432260
Dispersion correction -0.038210065 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.93926 -21.13520 -1.19595
y -15.18729 14.35312 -0.83417
z 6.59340 -9.36025 -2.76684
μ [Debye] 7.94959

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12256489 Eh
Final Single Point Energy -1459.16077496
CPCM Dielectric -0.05571175 Eh
Nuclear Repulsion 3419.74094982 Eh
Dispersion correction -0.038210065 Eh

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