GENERAL INFO

Title: coumoxystrobin_CONF77_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422701
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 1.355947
O1 C13 1.354012
O2 C21 1.414785
O2 C18 1.343424
O3 C14 1.213071
O4 C31 1.426831
O4 C29 1.328299
O5 C32 1.427161
O5 C30 1.322931
O6 C29 1.216328
C7 H34 1.090511
C7 H33 1.091646
C7 C8 1.501553
C7 C9 1.529419
C8 C14 1.451303
C8 C10 1.360340
C9 C12 1.522390
C9 H36 1.094841
C9 H35 1.094400
C10 C15 1.493165
C10 C11 1.445294
C11 C13 1.389498
C11 C16 1.403043
C12 H38 1.094085
C12 H37 1.094028
C12 C20 1.520816
C13 C17 1.387304
C15 H39 1.085179
C15 H41 1.091449
C15 H40 1.091985
C16 H42 1.081261
C16 C19 1.373351
C17 H43 1.081527
C17 C18 1.386252
C18 C19 1.401831
C19 H44 1.082239
C20 H46 1.090685
C20 H47 1.091613
C20 H45 1.091722
C21 H48 1.094784
C21 H49 1.090880
C21 C22 1.511205
C22 C23 1.400292
C22 C24 1.394881
C23 C25 1.397672
C23 C26 1.482878
C24 H50 1.083907
C24 C27 1.383833
C25 H51 1.083188
C25 C28 1.383816
C26 C29 1.466732
C26 C30 1.344431
C27 H52 1.082095
C27 C28 1.387884
C28 H53 1.082055
C30 H54 1.087076
C31 H57 1.090848
C31 H56 1.086721
C31 H55 1.089792
C32 H59 1.090650
C32 H58 1.090733
C32 H60 1.086386

Solvation input

CPCM Dielectric -0.05571669Eh

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 -1459.12468103 Eh
Nuclear Repulsion 3330.26668596 Eh
Electronic Energy -4789.39136699 Eh
One Electron Energy -8612.43963576 Eh
Two Electron Energy 3823.04826876 Eh
Potential Energy -2911.95745594 Eh
Kinetic Energy 1452.83277491 Eh
Virial Ratio 2.00433078
Dispersion correction -0.035576862 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.17055 -30.94386 -1.77331
y 0.68327 -2.57752 -1.89424
z 11.42132 -10.02816 1.39316
μ [Debye] 7.48588

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12468103 Eh
Final Single Point Energy -1459.16025789
CPCM Dielectric -0.05571669 Eh
Nuclear Repulsion 3330.26668596 Eh
Dispersion correction -0.035576862 Eh

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