GENERAL INFO

Title: coumoxystrobin_CONF112_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423076
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 C13 1.349437
O1 C14 1.354641
O2 C18 1.341163
O2 C21 1.414076
O3 C14 1.209057
O4 C29 1.329195
O4 C31 1.423924
O5 C30 1.322486
O5 C32 1.422943
O6 C29 1.213547
C7 H34 1.091148
C7 C8 1.501616
C7 H33 1.091597
C7 C9 1.529254
C8 C14 1.453563
C8 C10 1.359543
C9 C12 1.522430
C9 H35 1.094744
C9 H36 1.095235
C10 C15 1.494051
C10 C11 1.445721
C11 C16 1.403235
C11 C13 1.389711
C12 C20 1.520893
C12 H37 1.094407
C12 H38 1.094695
C13 C17 1.387732
C15 H39 1.085534
C15 H40 1.091620
C15 H41 1.091824
C16 H42 1.081598
C16 C19 1.373357
C17 C18 1.385558
C17 H43 1.081450
C18 C19 1.402490
C19 H44 1.082651
C20 H46 1.091186
C20 H47 1.092151
C20 H45 1.092063
C21 C22 1.510729
C21 H49 1.095478
C21 H48 1.091461
C22 C24 1.393039
C22 C23 1.401147
C23 C26 1.481507
C23 C25 1.396120
C24 H50 1.084398
C24 C27 1.384832
C25 H51 1.083101
C25 C28 1.384990
C26 C29 1.464111
C26 C30 1.346046
C27 C28 1.386806
C27 H52 1.082411
C28 H53 1.082450
C30 H54 1.087669
C31 H56 1.087145
C31 H57 1.090757
C31 H55 1.090771
C32 H58 1.092323
C32 H59 1.087755
C32 H60 1.091565

Solvation input

CPCM Dielectric -0.04496015Eh

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 -1459.13590126 Eh
Nuclear Repulsion 3345.68917325 Eh
Electronic Energy -4804.82507451 Eh
One Electron Energy -8642.54882354 Eh
Two Electron Energy 3837.72374903 Eh
Potential Energy -2911.98940148 Eh
Kinetic Energy 1452.85350022 Eh
Virial Ratio 2.00432418
Dispersion correction -0.035816916 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.29466 -29.52843 -0.23376
y -16.60289 16.01049 -0.59241
z 3.91360 -2.18678 1.72682
μ [Debye] 4.67823

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13590126 Eh
Final Single Point Energy -1459.17171817
CPCM Dielectric -0.04496015 Eh
Nuclear Repulsion 3345.68917325 Eh
Dispersion correction -0.035816916 Eh

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