GENERAL INFO

Title: coumoxystrobin_CONF107_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422855
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 1.353629
O1 C14 1.355297
O2 C21 1.414399
O2 C18 1.343029
O3 C14 1.212565
O4 C31 1.426426
O4 C29 1.328120
O5 C32 1.426952
O5 C30 1.322716
O6 C29 1.215865
C7 H34 1.089673
C7 H33 1.091575
C7 C9 1.532707
C7 C8 1.502639
C8 C14 1.452131
C8 C10 1.360884
C9 H35 1.093792
C9 H36 1.093692
C9 C12 1.521640
C10 C15 1.493309
C10 C11 1.446283
C11 C13 1.389295
C11 C16 1.402953
C12 H38 1.093754
C12 H37 1.093692
C12 C20 1.520700
C13 C17 1.387096
C15 H39 1.084389
C15 H40 1.091888
C15 H41 1.091191
C16 H42 1.081073
C16 C19 1.373494
C17 H43 1.081446
C17 C18 1.385763
C18 C19 1.401868
C19 H44 1.082238
C20 H47 1.091624
C20 H45 1.091318
C20 H46 1.090363
C21 C22 1.511125
C21 H48 1.094832
C21 H49 1.090891
C22 C23 1.400016
C22 C24 1.394880
C23 C25 1.397365
C23 C26 1.482467
C24 C27 1.383648
C24 H50 1.083819
C25 H51 1.083160
C25 C28 1.383450
C26 C29 1.466033
C26 C30 1.344185
C27 H52 1.082083
C27 C28 1.387721
C28 H53 1.081843
C30 H54 1.086894
C31 H56 1.090567
C31 H57 1.089973
C31 H55 1.086803
C32 H60 1.090627
C32 H59 1.090415
C32 H58 1.086323

Solvation input

CPCM Dielectric -0.05570116Eh

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 -1459.12376663 Eh
Nuclear Repulsion 3354.51973834 Eh
Electronic Energy -4813.64350497 Eh
One Electron Energy -8660.89954488 Eh
Two Electron Energy 3847.25603991 Eh
Potential Energy -2911.97675688 Eh
Kinetic Energy 1452.85299025 Eh
Virial Ratio 2.00431618
Dispersion correction -0.036361281 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.55383 -28.19008 -1.63625
y -1.06221 -0.66595 -1.72817
z 11.19460 -9.42017 1.77443
μ [Debye] 7.54553

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12376663 Eh
Final Single Point Energy -1459.16012791
CPCM Dielectric -0.05570116 Eh
Nuclear Repulsion 3354.51973834 Eh
Dispersion correction -0.036361281 Eh

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