GENERAL INFO

Title: coumoxystrobin_CONF328_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422751
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 1.356381
O1 C13 1.354589
O2 C18 1.344366
O2 C21 1.414664
O3 C14 1.212675
O4 C31 1.427197
O4 C29 1.328634
O5 C30 1.322956
O5 C32 1.426640
O6 C29 1.216626
C7 C9 1.529725
C7 H34 1.090998
C7 C8 1.501728
C7 H33 1.090966
C8 C14 1.452073
C8 C10 1.359849
C9 H35 1.094873
C9 C12 1.521874
C9 H36 1.094496
C10 C11 1.445202
C10 C15 1.493106
C11 C16 1.397937
C11 C13 1.393468
C12 H38 1.094013
C12 C20 1.520796
C12 H37 1.094156
C13 C17 1.381348
C15 H40 1.091781
C15 H41 1.085119
C15 H39 1.091076
C16 H42 1.081218
C16 C19 1.378626
C17 H43 1.082889
C17 C18 1.389242
C18 C19 1.398932
C19 H44 1.080299
C20 H45 1.090694
C20 H46 1.091709
C20 H47 1.091618
C21 C22 1.510989
C21 H48 1.094594
C21 H49 1.091041
C22 C24 1.395038
C22 C23 1.400758
C23 C25 1.397908
C23 C26 1.482359
C24 H50 1.083851
C24 C27 1.383792
C25 C28 1.383722
C25 H51 1.083061
C26 C30 1.344492
C26 C29 1.466622
C27 H52 1.082096
C27 C28 1.387774
C28 H53 1.081989
C30 H54 1.087132
C31 H55 1.086573
C31 H56 1.090431
C31 H57 1.089693
C32 H60 1.086398
C32 H59 1.090865
C32 H58 1.090328

Solvation input

CPCM Dielectric -0.05819821Eh

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 -1459.12398167 Eh
Nuclear Repulsion 3328.48997876 Eh
Electronic Energy -4787.61396043 Eh
One Electron Energy -8608.74151852 Eh
Two Electron Energy 3821.12755809 Eh
Potential Energy -2911.95920987 Eh
Kinetic Energy 1452.83522819 Eh
Virial Ratio 2.00432861
Dispersion correction -0.035888575 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.08871 -30.08733 -1.99862
y 10.87457 -7.20481 3.66976
z 10.61447 -11.04237 -0.42790
μ [Debye] 10.67698

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12398167 Eh
Final Single Point Energy -1459.15987025
CPCM Dielectric -0.05819821 Eh
Nuclear Repulsion 3328.48997876 Eh
Dispersion correction -0.035888575 Eh

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