GENERAL INFO

Title: coumoxystrobin_CONF93_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422882
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 1.349105
O1 C14 1.355601
O2 C18 1.341720
O2 C21 1.413879
O3 C14 1.209377
O4 C29 1.329647
O4 C31 1.424118
O5 C30 1.322467
O5 C32 1.422326
O6 C29 1.213473
C7 H34 1.091423
C7 C8 1.504437
C7 H33 1.090419
C7 C9 1.532314
C8 C14 1.454655
C8 C10 1.360155
C9 H36 1.094685
C9 C12 1.523610
C9 H35 1.095008
C10 C15 1.494414
C10 C11 1.445864
C11 C16 1.403394
C11 C13 1.389913
C12 H37 1.094384
C12 C20 1.521279
C12 H38 1.093874
C13 C17 1.388089
C15 H39 1.091696
C15 H40 1.092015
C15 H41 1.085564
C16 H42 1.081585
C16 C19 1.373324
C17 H43 1.081524
C17 C18 1.385342
C18 C19 1.402693
C19 H44 1.082593
C20 H45 1.091123
C20 H47 1.092289
C20 H46 1.092194
C21 C22 1.510663
C21 H48 1.095348
C21 H49 1.091487
C22 C24 1.393332
C22 C23 1.400805
C23 C25 1.396394
C23 C26 1.481286
C24 C27 1.384947
C24 H50 1.084347
C25 H51 1.083144
C25 C28 1.384830
C26 C30 1.345773
C26 C29 1.463785
C27 H52 1.082454
C27 C28 1.386888
C28 H53 1.082426
C30 H54 1.087403
C31 H55 1.090807
C31 H56 1.090681
C31 H57 1.087159
C32 H58 1.091913
C32 H59 1.087469
C32 H60 1.092387

Solvation input

CPCM Dielectric -0.04490702Eh

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 -1459.13464729 Eh
Nuclear Repulsion 3355.83081102 Eh
Electronic Energy -4814.96545831 Eh
One Electron Energy -8663.00680853 Eh
Two Electron Energy 3848.04135022 Eh
Potential Energy -2911.97757532 Eh
Kinetic Energy 1452.84292802 Eh
Virial Ratio 2.00433063
Dispersion correction -0.036335431 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.91298 -30.16474 -0.25176
y 3.83969 -2.13637 1.70331
z 3.46527 -2.82092 0.64436
μ [Debye] 4.67294

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13464729 Eh
Final Single Point Energy -1459.17098273
CPCM Dielectric -0.04490702 Eh
Nuclear Repulsion 3355.83081102 Eh
Dispersion correction -0.036335431 Eh

Report data Creative Commons License
This HTML file Creative Commons License