GENERAL INFO

Title: coumoxystrobin_CONF127_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422837
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 1.353327
O1 C14 1.356386
O2 C18 1.343849
O2 C21 1.415852
O3 C14 1.212788
O4 C29 1.329633
O4 C31 1.425429
O5 C30 1.323848
O5 C32 1.425389
O6 C29 1.216100
C7 H34 1.090947
C7 C8 1.501382
C7 H33 1.091483
C7 C9 1.528767
C8 C14 1.450752
C8 C10 1.360288
C9 C12 1.522279
C9 H35 1.094462
C9 H36 1.094831
C10 C15 1.493151
C10 C11 1.445045
C11 C16 1.403283
C11 C13 1.389062
C12 C20 1.520462
C12 H37 1.094119
C12 H38 1.094214
C13 C17 1.387536
C15 H39 1.085255
C15 H40 1.091291
C15 H41 1.091615
C16 H42 1.081182
C16 C19 1.373157
C17 C18 1.385515
C17 H43 1.081252
C18 C19 1.402469
C19 H44 1.082245
C20 H45 1.091539
C20 H46 1.090731
C20 H47 1.091594
C21 C22 1.510509
C21 H49 1.094887
C21 H48 1.091145
C22 C24 1.392930
C22 C23 1.401069
C23 C26 1.481463
C23 C25 1.395833
C24 H50 1.083947
C24 C27 1.385004
C25 H51 1.082802
C25 C28 1.385170
C26 C29 1.462283
C26 C30 1.346526
C27 C28 1.386893
C27 H52 1.082018
C28 H53 1.082014
C30 H54 1.087133
C31 H56 1.086445
C31 H57 1.089992
C31 H55 1.089998
C32 H60 1.091034
C32 H58 1.086780
C32 H59 1.091076

Solvation input

CPCM Dielectric -0.05625009Eh

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 -1459.12568840 Eh
Nuclear Repulsion 3343.28006887 Eh
Electronic Energy -4802.40575727 Eh
One Electron Energy -8637.88766311 Eh
Two Electron Energy 3835.48190584 Eh
Potential Energy -2911.97075384 Eh
Kinetic Energy 1452.84506543 Eh
Virial Ratio 2.00432298
Dispersion correction -0.035830443 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.65840 -29.88522 -0.22682
y -16.30822 15.66982 -0.63840
z 3.78100 -1.87435 1.90665
μ [Debye] 5.14318

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1256884 Eh
Final Single Point Energy -1459.16151885
CPCM Dielectric -0.05625009 Eh
Nuclear Repulsion 3343.28006887 Eh
Dispersion correction -0.035830443 Eh

Report data Creative Commons License
This HTML file Creative Commons License