GENERAL INFO

Title: coumoxystrobin_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422704
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 1.356400
O1 C13 1.353823
O2 C21 1.414583
O2 C18 1.343454
O3 C14 1.212908
O4 C31 1.427259
O4 C29 1.328503
O5 C32 1.426294
O5 C30 1.322755
O6 C29 1.216259
C7 H34 1.090787
C7 C9 1.529202
C7 H33 1.091212
C7 C8 1.501287
C8 C14 1.450806
C8 C10 1.360267
C9 H35 1.094536
C9 C12 1.521785
C9 H36 1.094845
C10 C15 1.493079
C10 C11 1.444818
C11 C13 1.389215
C11 C16 1.402896
C12 H38 1.094140
C12 H37 1.093984
C12 C20 1.520772
C13 C17 1.387046
C15 H41 1.085180
C15 H40 1.091403
C15 H39 1.091613
C16 H42 1.081145
C16 C19 1.373168
C17 H43 1.081331
C17 C18 1.385915
C18 C19 1.401899
C19 H44 1.082078
C20 H47 1.091617
C20 H45 1.091724
C20 H46 1.090578
C21 H48 1.094765
C21 H49 1.090855
C21 C22 1.511536
C22 C23 1.400663
C22 C24 1.395031
C23 C26 1.482958
C23 C25 1.397907
C24 C27 1.383612
C24 H50 1.083928
C25 C28 1.383632
C25 H51 1.083173
C26 C29 1.467236
C26 C30 1.344573
C27 H52 1.082059
C27 C28 1.387642
C28 H53 1.081969
C30 H54 1.087162
C31 H55 1.090769
C31 H57 1.086579
C31 H56 1.089610
C32 H59 1.090806
C32 H58 1.090408
C32 H60 1.086378

Solvation input

CPCM Dielectric -0.05559227Eh

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 -1459.12437097 Eh
Nuclear Repulsion 3337.99149923 Eh
Electronic Energy -4797.11587020 Eh
One Electron Energy -8627.86345683 Eh
Two Electron Energy 3830.74758663 Eh
Potential Energy -2911.96657982 Eh
Kinetic Energy 1452.84220885 Eh
Virial Ratio 2.00432405
Dispersion correction -0.035799523 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.30748 -30.97261 -1.66513
y -0.40935 -1.69404 -2.10339
z 11.58974 -10.33140 1.25833
μ [Debye] 7.53176

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12437097 Eh
Final Single Point Energy -1459.16017049
CPCM Dielectric -0.05559227 Eh
Nuclear Repulsion 3337.99149923 Eh
Dispersion correction -0.035799523 Eh

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