GENERAL INFO

Title: coumoxystrobin_CONF482_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422940
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 1.355717
O1 C13 1.350222
O2 C18 1.339942
O2 C21 1.423940
O3 C14 1.209380
O4 C31 1.424011
O4 C29 1.328401
O5 C30 1.322718
O5 C32 1.425253
O6 C29 1.213258
C7 C9 1.529294
C7 H33 1.091773
C7 H34 1.091229
C7 C8 1.501453
C8 C14 1.452944
C8 C10 1.359763
C9 C12 1.522373
C9 H36 1.094957
C9 H35 1.094543
C10 C11 1.445452
C10 C15 1.493825
C11 C13 1.389994
C11 C16 1.402723
C12 C20 1.520814
C12 H38 1.094591
C12 H37 1.094371
C13 C17 1.387332
C15 H40 1.091838
C15 H39 1.085495
C15 H41 1.091512
C16 C19 1.373239
C16 H42 1.081422
C17 H43 1.081455
C17 C18 1.387651
C18 C19 1.403042
C19 H44 1.082574
C20 H46 1.091152
C20 H45 1.091984
C20 H47 1.091946
C21 C22 1.501901
C21 H48 1.092519
C21 H49 1.089859
C22 C24 1.390636
C22 C23 1.400507
C23 C26 1.483390
C23 C25 1.392204
C24 H50 1.083726
C24 C27 1.387068
C25 H51 1.083310
C25 C28 1.387010
C26 C30 1.344304
C26 C29 1.467312
C27 H52 1.082382
C27 C28 1.386236
C28 H53 1.082424
C30 H54 1.087513
C31 H57 1.090764
C31 H55 1.087017
C31 H56 1.090796
C32 H60 1.087010
C32 H59 1.091444
C32 H58 1.091611

Solvation input

CPCM Dielectric -0.04433137Eh

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 -1459.13575192 Eh
Nuclear Repulsion 3276.27775914 Eh
Electronic Energy -4735.41351106 Eh
One Electron Energy -8503.82213550 Eh
Two Electron Energy 3768.40862444 Eh
Potential Energy -2911.98507924 Eh
Kinetic Energy 1452.84932733 Eh
Virial Ratio 2.00432696
Dispersion correction -0.033768615 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.10643 -28.25907 -1.15264
y -13.95460 14.44714 0.49254
z 13.72825 -12.66062 1.06762
μ [Debye] 4.18509

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13575192 Eh
Final Single Point Energy -1459.16952053
CPCM Dielectric -0.04433137 Eh
Nuclear Repulsion 3276.27775914 Eh
Dispersion correction -0.033768615 Eh

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