GENERAL INFO

Title: coumoxystrobin_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422918
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 1.354354
O1 C13 1.349865
O2 C18 1.342187
O2 C21 1.420518
O3 C14 1.210227
O4 C29 1.330330
O4 C31 1.424815
O5 C32 1.424794
O5 C30 1.319424
O6 C29 1.212519
C7 H33 1.092127
C7 C9 1.530145
C7 H34 1.089706
C7 C8 1.501611
C8 C10 1.359860
C8 C14 1.454143
C9 C12 1.524817
C9 H36 1.095040
C9 H35 1.093410
C10 C11 1.446343
C10 C15 1.494165
C11 C16 1.403554
C11 C13 1.389790
C12 C20 1.522012
C12 H37 1.093325
C12 H38 1.094449
C13 C17 1.387001
C15 H41 1.091629
C15 H40 1.085455
C15 H39 1.091776
C16 H42 1.081442
C16 C19 1.373752
C17 H43 1.079772
C17 C18 1.385621
C18 C19 1.402623
C19 H44 1.082414
C20 H45 1.091071
C20 H46 1.091143
C20 H47 1.092487
C21 H48 1.093904
C21 H49 1.090949
C21 C22 1.508946
C22 C23 1.400023
C22 C24 1.392597
C23 C26 1.481659
C23 C25 1.395013
C24 H50 1.083244
C24 C27 1.385261
C25 H51 1.083032
C25 C28 1.384726
C26 C29 1.467000
C26 C30 1.347557
C27 H52 1.082375
C27 C28 1.387653
C28 H53 1.082379
C30 H54 1.088124
C31 H57 1.090637
C31 H56 1.090551
C31 H55 1.086896
C32 H59 1.091739
C32 H60 1.091084
C32 H58 1.086776

Solvation input

CPCM Dielectric -0.03978709Eh

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 -1459.13791601 Eh
Nuclear Repulsion 3229.21053075 Eh
Electronic Energy -4688.34844676 Eh
One Electron Energy -8409.84876436 Eh
Two Electron Energy 3721.50031760 Eh
Potential Energy -2911.97187017 Eh
Kinetic Energy 1452.83395415 Eh
Virial Ratio 2.00433908
Dispersion correction -0.032155618 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.62610 -34.23860 0.38750
y -1.55683 3.38193 1.82510
z 0.63114 -0.46058 0.17056
μ [Debye] 4.76222

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13791601 Eh
Final Single Point Energy -1459.17007163
CPCM Dielectric -0.03978709 Eh
Nuclear Repulsion 3229.21053075 Eh
Dispersion correction -0.032155618 Eh

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