GENERAL INFO

Title: coumoxystrobin_CONF47_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422719
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 1.353489
O1 C14 1.357504
O2 C18 1.343632
O2 C21 1.415136
O3 C14 1.213051
O4 C31 1.425986
O4 C29 1.328278
O5 C30 1.323001
O5 C32 1.426359
O6 C29 1.216304
C7 H33 1.090231
C7 C9 1.531604
C7 C8 1.504702
C7 H34 1.091103
C8 C14 1.451692
C8 C10 1.360806
C9 H36 1.094098
C9 H35 1.094617
C9 C12 1.523063
C10 C15 1.493509
C10 C11 1.444651
C11 C16 1.402876
C11 C13 1.389230
C12 H38 1.093584
C12 H37 1.093951
C12 C20 1.521137
C13 C17 1.387817
C15 H39 1.085101
C15 H40 1.091527
C15 H41 1.091498
C16 H42 1.081152
C16 C19 1.373144
C17 H43 1.081461
C17 C18 1.386025
C18 C19 1.402356
C19 H44 1.082086
C20 H47 1.091733
C20 H45 1.090682
C20 H46 1.091705
C21 H48 1.094927
C21 C22 1.511455
C21 H49 1.090961
C22 C24 1.395016
C22 C23 1.400017
C23 C26 1.482221
C23 C25 1.397295
C24 H50 1.083836
C24 C27 1.383904
C25 C28 1.383614
C25 H51 1.083161
C26 C30 1.344305
C26 C29 1.466428
C27 C28 1.387680
C27 H52 1.082008
C28 H53 1.081992
C30 H54 1.087176
C31 H57 1.090526
C31 H55 1.089893
C31 H56 1.086444
C32 H59 1.090601
C32 H60 1.090775
C32 H58 1.086391

Solvation input

CPCM Dielectric -0.05614577Eh

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 -1459.12355452 Eh
Nuclear Repulsion 3359.73957392 Eh
Electronic Energy -4818.86312844 Eh
One Electron Energy -8671.44792921 Eh
Two Electron Energy 3852.58480078 Eh
Potential Energy -2911.95604954 Eh
Kinetic Energy 1452.83249503 Eh
Virial Ratio 2.00433020
Dispersion correction -0.036430846 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.24004 -27.93751 -1.69747
y 0.71368 -2.07856 -1.36489
z 9.04076 -7.03757 2.00318
μ [Debye] 7.52178

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12355452 Eh
Final Single Point Energy -1459.15998537
CPCM Dielectric -0.05614577 Eh
Nuclear Repulsion 3359.73957392 Eh
Dispersion correction -0.036430846 Eh

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