GENERAL INFO

Title: coumoxystrobin_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422996
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 1.353976
O1 C13 1.350006
O2 C18 1.341941
O2 C21 1.421116
O3 C14 1.210164
O4 C29 1.329755
O4 C31 1.424429
O5 C32 1.425886
O5 C30 1.316417
O6 C29 1.213078
C7 C8 1.501571
C7 H34 1.091500
C7 C9 1.529678
C7 H33 1.091337
C8 C10 1.359700
C8 C14 1.453202
C9 H36 1.094684
C9 C12 1.522623
C9 H35 1.095102
C10 C15 1.493439
C10 C11 1.446084
C11 C13 1.389976
C11 C16 1.403371
C12 H38 1.094191
C12 C20 1.520926
C12 H37 1.094610
C13 C17 1.387254
C15 H40 1.091525
C15 H39 1.091744
C15 H41 1.085502
C16 H42 1.081465
C16 C19 1.373693
C17 H43 1.080364
C17 C18 1.386427
C18 C19 1.402731
C19 H44 1.082424
C20 H47 1.091070
C20 H46 1.092003
C20 H45 1.091951
C21 H48 1.093450
C21 H49 1.090923
C21 C22 1.508759
C22 C23 1.400309
C22 C24 1.393101
C23 C26 1.481494
C23 C25 1.395733
C24 H50 1.083217
C24 C27 1.385111
C25 H51 1.082979
C25 C28 1.384499
C26 C29 1.465705
C26 C30 1.349115
C27 C28 1.387719
C27 H52 1.082445
C28 H53 1.082416
C30 H54 1.087816
C31 H57 1.090802
C31 H56 1.090299
C31 H55 1.086921
C32 H58 1.089481
C32 H60 1.090711
C32 H59 1.087965

Solvation input

CPCM Dielectric -0.03970149Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.13820145 Eh
Nuclear Repulsion 3223.18610939 Eh
Electronic Energy -4682.32431084 Eh
One Electron Energy -8397.74175689 Eh
Two Electron Energy 3715.41744605 Eh
Potential Energy -2911.96855953 Eh
Kinetic Energy 1452.83035808 Eh
Virial Ratio 2.00434176
Dispersion correction -0.031572961 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.42299 -32.98833 0.43466
y -0.66245 2.55993 1.89748
z -8.08808 7.90565 -0.18243
μ [Debye] 4.96961

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13820145 Eh
Final Single Point Energy -1459.16977441
CPCM Dielectric -0.03970149 Eh
Nuclear Repulsion 3223.18610939 Eh
Dispersion correction -0.031572961 Eh

Report data Creative Commons License
This HTML file Creative Commons License