GENERAL INFO

Title: coumoxystrobin_CONF267_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423001
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 1.354954
O1 C13 1.351436
O2 C18 1.341998
O2 C21 1.415858
O3 C14 1.208839
O4 C29 1.330706
O4 C31 1.424254
O5 C30 1.324691
O5 C32 1.422921
O6 C29 1.212118
C7 H34 1.091109
C7 H33 1.091258
C7 C8 1.501204
C7 C9 1.529246
C8 C14 1.454777
C8 C10 1.358520
C9 H36 1.094864
C9 C12 1.521915
C9 H35 1.094391
C10 C11 1.446376
C10 C15 1.493667
C11 C13 1.394460
C11 C16 1.396956
C12 H37 1.094059
C12 H38 1.094529
C12 C20 1.520292
C13 C17 1.381481
C15 H39 1.091652
C15 H40 1.085479
C15 H41 1.091537
C16 H42 1.081291
C16 C19 1.379198
C17 H43 1.083119
C17 C18 1.389636
C18 C19 1.398127
C19 H44 1.079822
C20 H47 1.091849
C20 H45 1.091803
C20 H46 1.090903
C21 H49 1.095063
C21 H48 1.090783
C21 C22 1.510109
C22 C23 1.401148
C22 C24 1.392521
C23 C25 1.395559
C23 C26 1.480921
C24 H50 1.084178
C24 C27 1.385000
C25 H51 1.082950
C25 C28 1.384608
C26 C29 1.462589
C26 C30 1.346253
C27 C28 1.386776
C27 H52 1.082046
C28 H53 1.082322
C30 H54 1.086285
C31 H57 1.087018
C31 H55 1.090641
C31 H56 1.090470
C32 H60 1.086963
C32 H58 1.091591
C32 H59 1.091569

Solvation input

CPCM Dielectric -0.04485735Eh

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 -1459.13562430 Eh
Nuclear Repulsion 3318.70226240 Eh
Electronic Energy -4777.83788670 Eh
One Electron Energy -8588.42241782 Eh
Two Electron Energy 3810.58453112 Eh
Potential Energy -2912.00746686 Eh
Kinetic Energy 1452.87184255 Eh
Virial Ratio 2.00431131
Dispersion correction -0.035328315 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.44593 -35.61278 0.83315
y 1.27679 0.12446 1.40125
z -7.66172 5.56205 -2.09968
μ [Debye] 6.75674

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1356243 Eh
Final Single Point Energy -1459.17095262
CPCM Dielectric -0.04485735 Eh
Nuclear Repulsion 3318.7022624 Eh
Dispersion correction -0.035328315 Eh

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