GENERAL INFO

Title: coumoxystrobin_CONF68_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422706
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 1.355115
O1 C13 1.353666
O2 C21 1.414750
O2 C18 1.342823
O3 C14 1.213204
O4 C31 1.426612
O4 C29 1.328161
O5 C32 1.427931
O5 C30 1.322351
O6 C29 1.216703
C7 H34 1.091051
C7 C9 1.529472
C7 H33 1.091564
C7 C8 1.501882
C8 C14 1.450105
C8 C10 1.360672
C9 C12 1.522678
C9 H36 1.094843
C9 H35 1.094513
C10 C15 1.492459
C10 C11 1.445420
C11 C13 1.389392
C11 C16 1.403232
C12 C20 1.520723
C12 H38 1.094200
C12 H37 1.094025
C13 C17 1.387081
C15 H40 1.085326
C15 H39 1.091048
C15 H41 1.091830
C16 H42 1.081201
C16 C19 1.373384
C17 H43 1.081498
C17 C18 1.385988
C18 C19 1.402212
C19 H44 1.082035
C20 H46 1.090777
C20 H47 1.091582
C20 H45 1.091621
C21 H48 1.094638
C21 H49 1.090776
C21 C22 1.511373
C22 C23 1.400444
C22 C24 1.395217
C23 C26 1.482961
C23 C25 1.398388
C24 C27 1.383248
C24 H50 1.083858
C25 C28 1.383419
C25 H51 1.083161
C26 C29 1.466620
C26 C30 1.345177
C27 H52 1.081959
C27 C28 1.387905
C28 H53 1.082041
C30 H54 1.087284
C31 H56 1.090498
C31 H55 1.086107
C31 H57 1.089254
C32 H60 1.090602
C32 H59 1.090263
C32 H58 1.086271

Solvation input

CPCM Dielectric -0.05565933Eh

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 -1459.12435031 Eh
Nuclear Repulsion 3337.48500288 Eh
Electronic Energy -4796.60935319 Eh
One Electron Energy -8626.86151164 Eh
Two Electron Energy 3830.25215845 Eh
Potential Energy -2911.96131220 Eh
Kinetic Energy 1452.83696189 Eh
Virial Ratio 2.00432766
Dispersion correction -0.035809676 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.29623 -31.00742 -1.71119
y -0.12072 -1.96753 -2.08825
z 11.50752 -10.25712 1.25040
μ [Debye] 7.56263

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12435031 Eh
Final Single Point Energy -1459.16015999
CPCM Dielectric -0.05565933 Eh
Nuclear Repulsion 3337.48500288 Eh
Dispersion correction -0.035809676 Eh

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