GENERAL INFO

Title: coumoxystrobin_CONF938_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422877
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 1.356040
O1 C13 1.349579
O2 C18 1.338294
O2 C21 1.425692
O3 C14 1.209153
O4 C31 1.424525
O4 C29 1.326121
O5 C30 1.321495
O5 C32 1.425117
O6 C29 1.212983
C7 H33 1.091403
C7 C8 1.502229
C7 H34 1.091255
C7 C9 1.529998
C8 C10 1.359597
C8 C14 1.453213
C9 C12 1.522771
C9 H35 1.094579
C9 H36 1.095152
C10 C15 1.493875
C10 C11 1.446087
C11 C13 1.389951
C11 C16 1.403684
C12 C20 1.521002
C12 H38 1.094618
C12 H37 1.094331
C13 C17 1.388999
C15 H41 1.091617
C15 H40 1.085478
C15 H39 1.091698
C16 H42 1.081482
C16 C19 1.372671
C17 C18 1.387243
C17 H43 1.081798
C18 C19 1.404112
C19 H44 1.082334
C20 H46 1.091125
C20 H45 1.092048
C20 H47 1.091913
C21 C22 1.499584
C21 H48 1.094867
C21 H49 1.093627
C22 C24 1.391943
C22 C23 1.399843
C23 C26 1.482329
C23 C25 1.394473
C24 C27 1.385444
C24 H50 1.083886
C25 C28 1.385507
C25 H51 1.083047
C26 C30 1.345567
C26 C29 1.467150
C27 C28 1.387493
C27 H52 1.082296
C28 H53 1.082483
C30 H54 1.087794
C31 H55 1.086681
C31 H56 1.090789
C31 H57 1.090387
C32 H59 1.087077
C32 H58 1.091285
C32 H60 1.091431

Solvation input

CPCM Dielectric -0.04629325Eh

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 -1459.13849541 Eh
Nuclear Repulsion 3121.12396138 Eh
Electronic Energy -4580.26245679 Eh
One Electron Energy -8193.59512899 Eh
Two Electron Energy 3613.33267220 Eh
Potential Energy -2911.97736730 Eh
Kinetic Energy 1452.83887189 Eh
Virial Ratio 2.00433608
Dispersion correction -0.029718089 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.62214 -30.45411 -1.83197
y -4.92794 5.99008 1.06214
z 15.60777 -14.77935 0.82843
μ [Debye] 5.77976

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13849541 Eh
Final Single Point Energy -1459.1682135
CPCM Dielectric -0.04629325 Eh
Nuclear Repulsion 3121.12396138 Eh
Dispersion correction -0.029718089 Eh

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