GENERAL INFO

Title: coumoxystrobin_CONF264_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423003
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 1.354470
O1 C13 1.350880
O2 C18 1.341894
O2 C21 1.415834
O3 C14 1.208926
O4 C29 1.330764
O4 C31 1.424853
O5 C30 1.325070
O5 C32 1.422933
O6 C29 1.212293
C7 C8 1.502118
C7 H34 1.091716
C7 H33 1.089803
C7 C9 1.533295
C8 C14 1.456779
C8 C10 1.359430
C9 H35 1.093886
C9 H36 1.094203
C9 C12 1.522782
C10 C11 1.447720
C10 C15 1.494074
C11 C13 1.393943
C11 C16 1.397775
C12 H37 1.094275
C12 C20 1.521246
C12 H38 1.094478
C13 C17 1.381321
C15 H41 1.091654
C15 H39 1.084634
C15 H40 1.091821
C16 H42 1.081190
C16 C19 1.379145
C17 C18 1.389652
C17 H43 1.083294
C18 C19 1.398275
C19 H44 1.080348
C20 H47 1.092026
C20 H45 1.091206
C20 H46 1.092015
C21 H49 1.094777
C21 H48 1.091006
C21 C22 1.510594
C22 C24 1.392884
C22 C23 1.401112
C23 C26 1.480818
C23 C25 1.395771
C24 C27 1.384883
C24 H50 1.084168
C25 H51 1.082958
C25 C28 1.384866
C26 C29 1.462897
C26 C30 1.346090
C27 H52 1.082391
C27 C28 1.386671
C28 H53 1.082331
C30 H54 1.086535
C31 H56 1.086953
C31 H57 1.090349
C31 H55 1.090473
C32 H60 1.091968
C32 H59 1.091682
C32 H58 1.087209

Solvation input

CPCM Dielectric -0.04527763Eh

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 -1459.13401361 Eh
Nuclear Repulsion 3389.48011108 Eh
Electronic Energy -4848.61412469 Eh
One Electron Energy -8729.67611486 Eh
Two Electron Energy 3881.06199017 Eh
Potential Energy -2911.98895296 Eh
Kinetic Energy 1452.85493935 Eh
Virial Ratio 2.00432189
Dispersion correction -0.037504198 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.93300 -25.03838 0.89462
y -8.56554 9.60808 1.04254
z -17.47298 15.14375 -2.32923
μ [Debye] 6.87347

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13401361 Eh
Final Single Point Energy -1459.17151781
CPCM Dielectric -0.04527763 Eh
Nuclear Repulsion 3389.48011108 Eh
Dispersion correction -0.037504198 Eh

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