GENERAL INFO

Title: coumoxystrobin_CONF205_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422797
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 1.352871
O1 C14 1.356476
O2 C18 1.343595
O2 C21 1.415269
O3 C14 1.213257
O4 C29 1.329493
O4 C31 1.425471
O5 C30 1.323812
O5 C32 1.425713
O6 C29 1.216127
C7 H34 1.091964
C7 C8 1.504201
C7 H33 1.090186
C7 C9 1.532914
C8 C14 1.451406
C8 C10 1.360467
C9 H36 1.093013
C9 H35 1.094416
C9 C12 1.528960
C10 C15 1.493206
C10 C11 1.444653
C11 C16 1.403491
C11 C13 1.389140
C12 C20 1.523624
C12 H37 1.093728
C12 H38 1.092970
C13 C17 1.387944
C15 H40 1.085353
C15 H41 1.090682
C15 H39 1.092071
C16 H42 1.081147
C16 C19 1.373270
C17 H43 1.081361
C17 C18 1.385525
C18 C19 1.402700
C19 H44 1.082195
C20 H45 1.089073
C20 H47 1.091066
C20 H46 1.092184
C21 H48 1.091141
C21 H49 1.094869
C21 C22 1.510095
C22 C24 1.393028
C22 C23 1.400927
C23 C26 1.481518
C23 C25 1.396057
C24 H50 1.083914
C24 C27 1.384851
C25 H51 1.082793
C25 C28 1.385065
C26 C29 1.461883
C26 C30 1.346401
C27 H52 1.082005
C27 C28 1.386990
C28 H53 1.081990
C30 H54 1.087057
C31 H55 1.089978
C31 H56 1.089988
C31 H57 1.086422
C32 H58 1.090973
C32 H60 1.091046
C32 H59 1.086233

Solvation input

CPCM Dielectric -0.05543213Eh

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 -1459.12159011 Eh
Nuclear Repulsion 3405.36165144 Eh
Electronic Energy -4864.48324154 Eh
One Electron Energy -8762.10960351 Eh
Two Electron Energy 3897.62636197 Eh
Potential Energy -2911.96424420 Eh
Kinetic Energy 1452.84265409 Eh
Virial Ratio 2.00432183
Dispersion correction -0.038277764 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.91910 -22.08591 -0.16681
y -14.53533 13.88308 -0.65224
z 2.98125 -1.10739 1.87386
μ [Debye] 5.06105

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12159011 Eh
Final Single Point Energy -1459.15986787
CPCM Dielectric -0.05543213 Eh
Nuclear Repulsion 3405.36165144 Eh
Dispersion correction -0.038277764 Eh

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