GENERAL INFO

Title: coumoxystrobin_CONF118_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422846
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 1.355300
O1 C13 1.353624
O2 C21 1.414384
O2 C18 1.343138
O3 C14 1.212750
O4 C31 1.426423
O4 C29 1.328537
O5 C32 1.426683
O5 C30 1.322692
O6 C29 1.216412
C7 H34 1.089692
C7 H33 1.091527
C7 C9 1.532679
C7 C8 1.502668
C8 C14 1.452250
C8 C10 1.360939
C9 H35 1.093875
C9 H36 1.093876
C9 C12 1.521958
C10 C15 1.493213
C10 C11 1.446410
C11 C13 1.389220
C11 C16 1.403001
C12 H37 1.094051
C12 H38 1.093818
C12 C20 1.521120
C13 C17 1.386994
C15 H41 1.091140
C15 H39 1.084371
C15 H40 1.091861
C16 H42 1.081021
C16 C19 1.373489
C17 H43 1.081389
C17 C18 1.385707
C18 C19 1.401945
C19 H44 1.082137
C20 H47 1.091634
C20 H45 1.091650
C20 H46 1.090611
C21 C22 1.511391
C21 H48 1.094897
C21 H49 1.090880
C22 C23 1.400203
C22 C24 1.394886
C23 C25 1.397459
C23 C26 1.482506
C24 C27 1.383592
C24 H50 1.083811
C25 H51 1.083131
C25 C28 1.383372
C26 C29 1.466236
C26 C30 1.344363
C27 H52 1.081979
C27 C28 1.387722
C28 H53 1.081975
C30 H54 1.087051
C31 H55 1.090553
C31 H56 1.089761
C31 H57 1.086525
C32 H60 1.090710
C32 H59 1.090469
C32 H58 1.086371

Solvation input

CPCM Dielectric -0.05571751Eh

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 -1459.12371017 Eh
Nuclear Repulsion 3357.43925534 Eh
Electronic Energy -4816.56296551 Eh
One Electron Energy -8666.74076378 Eh
Two Electron Energy 3850.17779827 Eh
Potential Energy -2911.96899126 Eh
Kinetic Energy 1452.84528109 Eh
Virial Ratio 2.00432147
Dispersion correction -0.036453585 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.58319 -28.20597 -1.62278
y -1.12573 -0.64071 -1.76645
z 11.07307 -9.31988 1.75319
μ [Debye] 7.55193

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12371017 Eh
Final Single Point Energy -1459.16016376
CPCM Dielectric -0.05571751 Eh
Nuclear Repulsion 3357.43925534 Eh
Dispersion correction -0.036453585 Eh

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