GENERAL INFO

Title: coumoxystrobin_CONF949_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422872
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 1.356208
O1 C13 1.349606
O2 C18 1.338575
O2 C21 1.425545
O3 C14 1.209488
O4 C29 1.326809
O4 C31 1.424744
O5 C30 1.321531
O5 C32 1.424773
O6 C29 1.213694
C7 H33 1.091239
C7 C8 1.502070
C7 H34 1.091541
C7 C9 1.529777
C8 C10 1.359714
C8 C14 1.453224
C9 C12 1.522839
C9 H35 1.094629
C9 H36 1.095088
C10 C15 1.493784
C10 C11 1.446200
C11 C13 1.389999
C11 C16 1.403709
C12 C20 1.520730
C12 H38 1.094693
C12 H37 1.094278
C13 C17 1.388980
C15 H40 1.091500
C15 H39 1.085527
C15 H41 1.091818
C16 H42 1.081460
C16 C19 1.372762
C17 C18 1.387258
C17 H43 1.081641
C18 C19 1.404261
C19 H44 1.082252
C20 H46 1.091151
C20 H45 1.091910
C20 H47 1.091929
C21 C22 1.499769
C21 H48 1.095031
C21 H49 1.093578
C22 C23 1.399947
C22 C24 1.392264
C23 C25 1.394923
C23 C26 1.482190
C24 C27 1.385111
C24 H50 1.083906
C25 C28 1.385160
C25 H51 1.082939
C26 C29 1.467847
C26 C30 1.346097
C27 C28 1.387651
C27 H52 1.082274
C28 H53 1.082430
C30 H54 1.087880
C31 H57 1.087396
C31 H55 1.091239
C31 H56 1.091226
C32 H60 1.087183
C32 H59 1.091360
C32 H58 1.091787

Solvation input

CPCM Dielectric -0.04622187Eh

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 -1459.13856325 Eh
Nuclear Repulsion 3117.33003382 Eh
Electronic Energy -4576.46859708 Eh
One Electron Energy -8185.99416822 Eh
Two Electron Energy 3609.52557114 Eh
Potential Energy -2911.96239811 Eh
Kinetic Energy 1452.82383485 Eh
Virial Ratio 2.00434652
Dispersion correction -0.029659633 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.71609 -30.56657 -1.85048
y -4.35452 5.50021 1.14569
z 15.68514 -14.87286 0.81228
μ [Debye] 5.90478

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13856325 Eh
Final Single Point Energy -1459.16822288
CPCM Dielectric -0.04622187 Eh
Nuclear Repulsion 3117.33003382 Eh
Dispersion correction -0.029659633 Eh

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