GENERAL INFO

Title: coumoxystrobin_CONF914_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422886
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 1.356287
O1 C13 1.348901
O2 C18 1.338536
O2 C21 1.426116
O3 C14 1.209301
O4 C29 1.326258
O4 C31 1.424436
O5 C30 1.321183
O5 C32 1.424929
O6 C29 1.212921
C7 H33 1.090392
C7 C8 1.504819
C7 H34 1.091654
C7 C9 1.532179
C8 C10 1.360262
C8 C14 1.453550
C9 H36 1.094480
C9 H35 1.094969
C9 C12 1.523401
C10 C11 1.445927
C10 C15 1.493934
C11 C13 1.389821
C11 C16 1.403752
C12 H37 1.094051
C12 H38 1.093765
C12 C20 1.521642
C13 C17 1.388683
C15 H39 1.091259
C15 H41 1.085564
C15 H40 1.091936
C16 C19 1.373015
C16 H42 1.081495
C17 C18 1.387130
C17 H43 1.081674
C18 C19 1.404161
C19 H44 1.082357
C20 H46 1.092016
C20 H45 1.092112
C20 H47 1.091175
C21 C22 1.499378
C21 H48 1.094831
C21 H49 1.093592
C22 C24 1.392020
C22 C23 1.399999
C23 C25 1.394276
C23 C26 1.482442
C24 H50 1.083886
C24 C27 1.385529
C25 C28 1.385636
C25 H51 1.082986
C26 C30 1.345461
C26 C29 1.467087
C27 C28 1.387445
C27 H52 1.082311
C28 H53 1.082470
C30 H54 1.087791
C31 H55 1.086701
C31 H57 1.090362
C31 H56 1.090730
C32 H59 1.087029
C32 H58 1.091245
C32 H60 1.091436

Solvation input

CPCM Dielectric -0.04637684Eh

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 -1459.13738676 Eh
Nuclear Repulsion 3154.73783977 Eh
Electronic Energy -4613.87522654 Eh
One Electron Energy -8260.92983626 Eh
Two Electron Energy 3647.05460972 Eh
Potential Energy -2911.97487381 Eh
Kinetic Energy 1452.83748705 Eh
Virial Ratio 2.00433627
Dispersion correction -0.030484961 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.44804 -25.32146 -1.87342
y -6.55118 7.54830 0.99712
z 15.11237 -14.27411 0.83825
μ [Debye] 5.79988

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13738676 Eh
Final Single Point Energy -1459.16787173
CPCM Dielectric -0.04637684 Eh
Nuclear Repulsion 3154.73783977 Eh
Dispersion correction -0.030484961 Eh

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