GENERAL INFO

Title: coumoxystrobin_CONF140_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422824
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 1.355971
O1 C13 1.354211
O2 C21 1.415188
O2 C18 1.342798
O3 C14 1.212979
O4 C31 1.426668
O4 C29 1.328471
O5 C32 1.426828
O5 C30 1.322977
O6 C29 1.216736
C7 H34 1.091350
C7 H33 1.090186
C7 C8 1.501517
C7 C9 1.530428
C8 C14 1.450467
C8 C10 1.360452
C9 H36 1.093837
C9 H35 1.094737
C9 C12 1.524405
C10 C15 1.492803
C10 C11 1.444824
C11 C16 1.403104
C11 C13 1.389613
C12 H37 1.094319
C12 C20 1.521676
C12 H38 1.092928
C13 C17 1.386922
C15 H41 1.085218
C15 H40 1.091257
C15 H39 1.091662
C16 H42 1.081160
C16 C19 1.373269
C17 H43 1.081334
C17 C18 1.386204
C18 C19 1.402456
C19 H44 1.081932
C20 H45 1.090585
C20 H47 1.091887
C20 H46 1.090685
C21 H48 1.094761
C21 H49 1.090844
C21 C22 1.511441
C22 C23 1.400535
C22 C24 1.394673
C23 C26 1.482360
C23 C25 1.397511
C24 H50 1.083764
C24 C27 1.383702
C25 H51 1.083057
C25 C28 1.383705
C26 C29 1.466836
C26 C30 1.345015
C27 H52 1.081898
C27 C28 1.387627
C28 H53 1.082000
C30 H54 1.087141
C31 H57 1.090371
C31 H55 1.089234
C31 H56 1.086136
C32 H60 1.090868
C32 H59 1.090292
C32 H58 1.086358

Solvation input

CPCM Dielectric -0.05597745Eh

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 -1459.12348372 Eh
Nuclear Repulsion 3339.42835545 Eh
Electronic Energy -4798.55183917 Eh
One Electron Energy -8630.79619114 Eh
Two Electron Energy 3832.24435197 Eh
Potential Energy -2911.96278727 Eh
Kinetic Energy 1452.83930355 Eh
Virial Ratio 2.00432545
Dispersion correction -0.035934803 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.20668 -29.82274 -1.61606
y 1.14697 -3.47227 -2.32530
z 10.80564 -9.89763 0.90801
μ [Debye] 7.55866

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12348372 Eh
Final Single Point Energy -1459.15941853
CPCM Dielectric -0.05597745 Eh
Nuclear Repulsion 3339.42835545 Eh
Dispersion correction -0.035934803 Eh

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