GENERAL INFO

Title: coumoxystrobin_CONF322_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422974
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 1.355124
O1 C13 1.350658
O2 C18 1.341749
O2 C21 1.415103
O3 C14 1.208703
O4 C31 1.425057
O4 C29 1.328912
O5 C30 1.322680
O5 C32 1.423541
O6 C29 1.213500
C7 H34 1.091406
C7 C8 1.501601
C7 H33 1.091444
C7 C9 1.529270
C8 C10 1.358624
C8 C14 1.455233
C9 H35 1.094486
C9 C12 1.522796
C9 H36 1.095103
C10 C11 1.446139
C10 C15 1.493700
C11 C16 1.397667
C11 C13 1.394196
C12 H37 1.094313
C12 C20 1.520685
C12 H38 1.094648
C13 C17 1.381490
C15 H39 1.091993
C15 H40 1.085552
C15 H41 1.091470
C16 H42 1.081464
C16 C19 1.378846
C17 H43 1.083161
C17 C18 1.389389
C18 C19 1.399054
C19 H44 1.080288
C20 H46 1.091115
C20 H45 1.092020
C20 H47 1.091806
C21 C22 1.510632
C21 H48 1.095128
C21 H49 1.091123
C22 C24 1.394356
C22 C23 1.400551
C23 C26 1.482349
C23 C25 1.396574
C24 C27 1.384293
C24 H50 1.084229
C25 C28 1.383965
C25 H51 1.083268
C26 C30 1.343701
C26 C29 1.468576
C27 C28 1.387204
C27 H52 1.082402
C28 H53 1.082289
C30 H54 1.087514
C31 H57 1.090119
C31 H55 1.086945
C31 H56 1.091039
C32 H59 1.087133
C32 H58 1.091548
C32 H60 1.091228

Solvation input

CPCM Dielectric -0.04665248Eh

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 -1459.13499092 Eh
Nuclear Repulsion 3328.04823440 Eh
Electronic Energy -4787.18322532 Eh
One Electron Energy -8607.75992257 Eh
Two Electron Energy 3820.57669725 Eh
Potential Energy -2911.98653656 Eh
Kinetic Energy 1452.85154564 Eh
Virial Ratio 2.00432491
Dispersion correction -0.035426849 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.98188 -24.24389 -2.26201
y 4.84679 -1.62672 3.22007
z 20.54975 -20.15677 0.39298
μ [Debye] 10.05216

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13499092 Eh
Final Single Point Energy -1459.17041777
CPCM Dielectric -0.04665248 Eh
Nuclear Repulsion 3328.0482344 Eh
Dispersion correction -0.035426849 Eh

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