GENERAL INFO

Title: coumoxystrobin_CONF377_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422734
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 C13 1.354825
O1 C14 1.356289
O2 C18 1.344607
O2 C21 1.416084
O3 C14 1.212624
O4 C31 1.426768
O4 C29 1.328735
O5 C30 1.323000
O5 C32 1.426357
O6 C29 1.216402
C7 H34 1.091305
C7 C8 1.501504
C7 H33 1.090306
C7 C9 1.530443
C8 C10 1.359631
C8 C14 1.452181
C9 H35 1.094627
C9 C12 1.525096
C9 H36 1.093830
C10 C11 1.445095
C10 C15 1.492841
C11 C13 1.393479
C11 C16 1.398143
C12 H38 1.092923
C12 C20 1.521917
C12 H37 1.094340
C13 C17 1.381439
C15 H41 1.091893
C15 H39 1.085166
C15 H40 1.090923
C16 H42 1.081203
C16 C19 1.378536
C17 H43 1.082855
C17 C18 1.389015
C18 C19 1.398941
C19 H44 1.080379
C20 H45 1.091896
C20 H46 1.090732
C20 H47 1.090822
C21 C22 1.511252
C21 H48 1.094489
C21 H49 1.090751
C22 C24 1.395086
C22 C23 1.400990
C23 C26 1.482351
C23 C25 1.397839
C24 C27 1.383905
C24 H50 1.083871
C25 C28 1.383545
C25 H51 1.083117
C26 C30 1.344842
C26 C29 1.467027
C27 C28 1.387670
C27 H52 1.082008
C28 H53 1.082093
C30 H54 1.087294
C31 H57 1.089869
C31 H55 1.086609
C31 H56 1.090703
C32 H60 1.086400
C32 H59 1.090850
C32 H58 1.090428

Solvation input

CPCM Dielectric -0.05864551Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.12309141 Eh
Nuclear Repulsion 3358.32850196 Eh
Electronic Energy -4817.45159337 Eh
One Electron Energy -8668.57083402 Eh
Two Electron Energy 3851.11924065 Eh
Potential Energy -2911.95550464 Eh
Kinetic Energy 1452.83241324 Eh
Virial Ratio 2.00432994
Dispersion correction -0.036752050 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.40172 -24.80171 -2.39998
y 3.98138 -0.48704 3.49435
z 18.46079 -18.15872 0.30206
μ [Debye] 10.80238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12309141 Eh
Final Single Point Energy -1459.15984346
CPCM Dielectric -0.05864551 Eh
Nuclear Repulsion 3358.32850196 Eh
Dispersion correction -0.036752050 Eh

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