GENERAL INFO

Title: coumoxystrobin_CONF108_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422854
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 1.353427
O1 C14 1.355423
O2 C21 1.415206
O2 C18 1.343757
O3 C14 1.213055
O4 C29 1.329563
O4 C31 1.426056
O5 C30 1.323189
O5 C32 1.426208
O6 C29 1.216323
C7 H34 1.089575
C7 C8 1.502338
C7 H33 1.091000
C7 C9 1.532729
C8 C14 1.451846
C8 C10 1.361356
C9 C12 1.522573
C9 H35 1.093921
C9 H36 1.093871
C10 C15 1.492968
C10 C11 1.446337
C11 C16 1.403757
C11 C13 1.388739
C12 H38 1.094188
C12 H37 1.093787
C12 C20 1.520783
C13 C17 1.387707
C15 H40 1.084392
C15 H41 1.091049
C15 H39 1.091640
C16 H42 1.080906
C16 C19 1.372866
C17 H43 1.081289
C17 C18 1.385280
C18 C19 1.402384
C19 H44 1.082110
C20 H45 1.091312
C20 H46 1.091385
C20 H47 1.090686
C21 H48 1.091106
C21 C22 1.511004
C21 H49 1.094863
C22 C24 1.393178
C22 C23 1.401105
C23 C26 1.481322
C23 C25 1.396365
C24 H50 1.083755
C24 C27 1.384487
C25 H51 1.082733
C25 C28 1.384793
C26 C29 1.461511
C26 C30 1.346974
C27 C28 1.386878
C27 H52 1.081922
C28 H53 1.081896
C30 H54 1.086941
C31 H56 1.086178
C31 H57 1.089869
C31 H55 1.089745
C32 H59 1.090420
C32 H58 1.090627
C32 H60 1.086355

Solvation input

CPCM Dielectric -0.05634503Eh

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 -1459.12451647 Eh
Nuclear Repulsion 3403.26561536 Eh
Electronic Energy -4862.39013182 Eh
One Electron Energy -8757.61904864 Eh
Two Electron Energy 3895.22891682 Eh
Potential Energy -2911.97456145 Eh
Kinetic Energy 1452.85004498 Eh
Virial Ratio 2.00431873
Dispersion correction -0.038036230 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.75506 -23.95262 -0.19756
y -17.96371 17.29094 -0.67277
z 4.64595 -2.77373 1.87222
μ [Debye] 5.08159

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12451647 Eh
Final Single Point Energy -1459.1625527
CPCM Dielectric -0.05634503 Eh
Nuclear Repulsion 3403.26561536 Eh
Dispersion correction -0.038036230 Eh

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