GENERAL INFO

Title: coumoxystrobin_CONF180_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423037
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 1.349655
O1 C14 1.355089
O2 C21 1.414041
O2 C18 1.341495
O3 C14 1.209253
O4 C29 1.329469
O4 C31 1.423791
O5 C30 1.322664
O5 C32 1.423022
O6 C29 1.213576
C7 H34 1.090131
C7 C8 1.501301
C7 H33 1.091709
C7 C9 1.530869
C8 C14 1.453397
C8 C10 1.359634
C9 H36 1.095308
C9 H35 1.093731
C9 C12 1.524966
C10 C15 1.494026
C10 C11 1.445701
C11 C16 1.403302
C11 C13 1.389613
C12 H37 1.093359
C12 H38 1.094494
C12 C20 1.522028
C13 C17 1.387890
C15 H41 1.085626
C15 H39 1.091574
C15 H40 1.091938
C16 H42 1.081420
C16 C19 1.373062
C17 H43 1.081291
C17 C18 1.385649
C18 C19 1.402575
C19 H44 1.082475
C20 H46 1.092477
C20 H47 1.091090
C20 H45 1.091149
C21 H48 1.091438
C21 C22 1.510853
C21 H49 1.095436
C22 C24 1.393151
C22 C23 1.401086
C23 C26 1.481482
C23 C25 1.396273
C24 C27 1.384665
C24 H50 1.084321
C25 H51 1.083057
C25 C28 1.385011
C26 C30 1.346303
C26 C29 1.464260
C27 H52 1.082356
C27 C28 1.386727
C28 H53 1.082327
C30 H54 1.087552
C31 H56 1.087032
C31 H57 1.090553
C31 H55 1.090624
C32 H59 1.091823
C32 H58 1.091400
C32 H60 1.087347

Solvation input

CPCM Dielectric -0.04487500Eh

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 -1459.13454930 Eh
Nuclear Repulsion 3353.95874320 Eh
Electronic Energy -4813.09329249 Eh
One Electron Energy -8659.04972443 Eh
Two Electron Energy 3845.95643194 Eh
Potential Energy -2911.98693256 Eh
Kinetic Energy 1452.85238326 Eh
Virial Ratio 2.00432402
Dispersion correction -0.036456514 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.32725 -30.53559 -0.20834
y -14.69690 14.03155 -0.66535
z 5.43558 -3.76320 1.67238
μ [Debye] 4.60546

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1345493 Eh
Final Single Point Energy -1459.17100581
CPCM Dielectric -0.044875 Eh
Nuclear Repulsion 3353.9587432 Eh
Dispersion correction -0.036456514 Eh

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