GENERAL INFO

Title: coumoxystrobin_CONF225_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423018
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 1.355157
O1 C13 1.350333
O2 C18 1.342118
O2 C21 1.414606
O3 C14 1.209039
O4 C29 1.328573
O4 C31 1.425432
O5 C30 1.322409
O5 C32 1.424543
O6 C29 1.213626
C7 H34 1.091604
C7 C8 1.504061
C7 H33 1.090335
C7 C9 1.532580
C8 C10 1.359291
C8 C14 1.455402
C9 H36 1.094413
C9 C12 1.523370
C9 H35 1.094966
C10 C11 1.445811
C10 C15 1.493946
C11 C16 1.398275
C11 C13 1.393909
C12 H37 1.094654
C12 C20 1.521223
C12 H38 1.093639
C13 C17 1.381463
C15 H41 1.085584
C15 H40 1.091946
C15 H39 1.091319
C16 H42 1.081473
C16 C19 1.378672
C17 H43 1.083041
C17 C18 1.388978
C18 C19 1.399596
C19 H44 1.080496
C20 H46 1.092135
C20 H45 1.091098
C20 H47 1.091958
C21 H48 1.095127
C21 H49 1.090956
C21 C22 1.510743
C22 C24 1.394490
C22 C23 1.401212
C23 C25 1.397366
C23 C26 1.482368
C24 H50 1.084162
C24 C27 1.383822
C25 C28 1.383679
C25 H51 1.083209
C26 C30 1.344193
C26 C29 1.469296
C27 C28 1.387425
C27 H52 1.082361
C28 H53 1.082402
C30 H54 1.087619
C31 H57 1.089736
C31 H55 1.086862
C31 H56 1.091325
C32 H58 1.086994
C32 H60 1.091501
C32 H59 1.091220

Solvation input

CPCM Dielectric -0.04695480Eh

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 -1459.13311336 Eh
Nuclear Repulsion 3394.21317886 Eh
Electronic Energy -4853.34629221 Eh
One Electron Energy -8740.10265190 Eh
Two Electron Energy 3886.75635969 Eh
Potential Energy -2911.97757329 Eh
Kinetic Energy 1452.84445994 Eh
Virial Ratio 2.00432851
Dispersion correction -0.037597139 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.11074 -17.53024 -2.41950
y 2.65973 0.38711 3.04684
z 20.27404 -19.84101 0.43303
μ [Debye] 9.95033

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13311336 Eh
Final Single Point Energy -1459.1707105
CPCM Dielectric -0.0469548 Eh
Nuclear Repulsion 3394.21317886 Eh
Dispersion correction -0.037597139 Eh

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