GENERAL INFO

Title: coumoxystrobin_CONF162_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423047
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 1.350618
O1 C14 1.354959
O2 C18 1.342298
O2 C21 1.414547
O3 C14 1.209072
O4 C29 1.329460
O4 C31 1.424570
O5 C30 1.323087
O5 C32 1.424472
O6 C29 1.213233
C7 H33 1.091547
C7 C8 1.503692
C7 H34 1.090199
C7 C9 1.532673
C8 C10 1.359226
C8 C14 1.455312
C9 H36 1.095108
C9 C12 1.523472
C9 H35 1.094450
C10 C15 1.494098
C10 C11 1.446525
C11 C13 1.394398
C11 C16 1.397635
C12 H37 1.093802
C12 H38 1.094753
C12 C20 1.521163
C13 C17 1.381044
C15 H40 1.091776
C15 H41 1.091418
C15 H39 1.085546
C16 H42 1.081440
C16 C19 1.379616
C17 C18 1.389525
C17 H43 1.083260
C18 C19 1.398674
C19 H44 1.080384
C20 H47 1.091203
C20 H45 1.091947
C20 H46 1.092143
C21 H49 1.095045
C21 H48 1.091235
C21 C22 1.509738
C22 C24 1.392687
C22 C23 1.401572
C23 C26 1.481072
C23 C25 1.396105
C24 C27 1.384929
C24 H50 1.084208
C25 H51 1.083020
C25 C28 1.384957
C26 C30 1.345659
C26 C29 1.464297
C27 H52 1.082375
C27 C28 1.386562
C28 H53 1.082310
C30 H54 1.087348
C31 H56 1.090600
C31 H57 1.086949
C31 H55 1.090429
C32 H59 1.091854
C32 H60 1.086933
C32 H58 1.091326

Solvation input

CPCM Dielectric -0.04554652Eh

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 -1459.13491499 Eh
Nuclear Repulsion 3378.67859603 Eh
Electronic Energy -4837.81351102 Eh
One Electron Energy -8708.27629737 Eh
Two Electron Energy 3870.46278634 Eh
Potential Energy -2911.98798746 Eh
Kinetic Energy 1452.85307247 Eh
Virial Ratio 2.00432380
Dispersion correction -0.037310690 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.04521 -22.78116 -0.73596
y -5.93440 8.26512 2.33072
z -18.29280 15.25201 -3.04078
μ [Debye] 9.91635

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13491499 Eh
Final Single Point Energy -1459.17222568
CPCM Dielectric -0.04554652 Eh
Nuclear Repulsion 3378.67859603 Eh
Dispersion correction -0.037310690 Eh

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