GENERAL INFO

Title: coumoxystrobin_CONF92_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422885
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 1.356386
O1 C13 1.348750
O2 C21 1.413224
O2 C18 1.341346
O3 C14 1.209181
O4 C29 1.330027
O4 C31 1.424333
O5 C32 1.422684
O5 C30 1.322893
O6 C29 1.213380
C7 C9 1.534372
C7 H34 1.090010
C7 H33 1.091865
C7 C8 1.505779
C8 C10 1.360618
C8 C14 1.454837
C9 C12 1.526997
C9 H36 1.093983
C9 H35 1.094965
C10 C15 1.494813
C10 C11 1.446019
C11 C13 1.389557
C11 C16 1.403260
C12 H37 1.094642
C12 H38 1.093511
C12 C20 1.522853
C13 C17 1.388773
C15 H39 1.091909
C15 H41 1.085518
C15 H40 1.091600
C16 H42 1.081429
C16 C19 1.373166
C17 H43 1.081712
C17 C18 1.385560
C18 C19 1.402396
C19 H44 1.082548
C20 H46 1.090134
C20 H45 1.091655
C20 H47 1.092565
C21 H48 1.091491
C21 C22 1.510230
C21 H49 1.095388
C22 C24 1.393176
C22 C23 1.400522
C23 C26 1.481519
C23 C25 1.396177
C24 C27 1.384846
C24 H50 1.084277
C25 H51 1.083074
C25 C28 1.384778
C26 C30 1.345367
C26 C29 1.464013
C27 H52 1.082408
C27 C28 1.386832
C28 H53 1.082352
C30 H54 1.087352
C31 H55 1.090436
C31 H56 1.087066
C31 H57 1.090570
C32 H58 1.087081
C32 H59 1.091366
C32 H60 1.091842

Solvation input

CPCM Dielectric -0.04460071Eh

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 -1459.13370160 Eh
Nuclear Repulsion 3352.85728373 Eh
Electronic Energy -4811.99098532 Eh
One Electron Energy -8657.11451633 Eh
Two Electron Energy 3845.12353101 Eh
Potential Energy -2911.96970685 Eh
Kinetic Energy 1452.83600526 Eh
Virial Ratio 2.00433476
Dispersion correction -0.036509108 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.81913 -29.23778 -0.41865
y -4.09926 3.15480 -0.94446
z 3.10992 -1.50581 1.60411
μ [Debye] 4.84973

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1337016 Eh
Final Single Point Energy -1459.1702107
CPCM Dielectric -0.04460071 Eh
Nuclear Repulsion 3352.85728373 Eh
Dispersion correction -0.036509108 Eh

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