GENERAL INFO

Title: coumoxystrobin_CONF266_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422781
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 1.356234
O1 C13 1.355177
O2 C18 1.345400
O2 C21 1.418053
O3 C14 1.212295
O4 C29 1.330323
O4 C31 1.426783
O5 C30 1.325483
O5 C32 1.425941
O6 C29 1.215491
C7 C9 1.529168
C7 C8 1.501013
C7 H34 1.090751
C7 H33 1.091130
C8 C14 1.451852
C8 C10 1.359169
C9 H36 1.094826
C9 H35 1.094435
C9 C12 1.521374
C10 C11 1.445066
C10 C15 1.493312
C11 C13 1.393706
C11 C16 1.397414
C12 H37 1.093915
C12 H38 1.094093
C12 C20 1.520761
C13 C17 1.381836
C15 H39 1.091331
C15 H40 1.085073
C15 H41 1.091165
C16 H42 1.081101
C16 C19 1.378135
C17 H43 1.083075
C17 C18 1.389500
C18 C19 1.398442
C19 H44 1.079987
C20 H45 1.091644
C20 H47 1.090558
C20 H46 1.091673
C21 H49 1.094313
C21 H48 1.090427
C21 C22 1.510142
C22 C23 1.401293
C22 C24 1.392897
C23 C25 1.395610
C23 C26 1.480986
C24 C27 1.385294
C24 H50 1.083795
C25 H51 1.082692
C25 C28 1.385123
C26 C29 1.460799
C26 C30 1.346953
C27 C28 1.386924
C27 H52 1.082033
C28 H53 1.081954
C30 H54 1.086122
C31 H56 1.086214
C31 H57 1.089888
C31 H55 1.089834
C32 H59 1.086544
C32 H60 1.090967
C32 H58 1.091095

Solvation input

CPCM Dielectric -0.05600696Eh

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 -1459.12509791 Eh
Nuclear Repulsion 3322.02932181 Eh
Electronic Energy -4781.15441972 Eh
One Electron Energy -8595.24939034 Eh
Two Electron Energy 3814.09497063 Eh
Potential Energy -2911.97686657 Eh
Kinetic Energy 1452.85176866 Eh
Virial Ratio 2.00431794
Dispersion correction -0.035413839 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.14138 -35.24146 0.89992
y 1.80690 -0.25472 1.55218
z -7.46951 5.31014 -2.15937
μ [Debye] 7.13608

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12509791 Eh
Final Single Point Energy -1459.16051175
CPCM Dielectric -0.05600696 Eh
Nuclear Repulsion 3322.02932181 Eh
Dispersion correction -0.035413839 Eh

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