GENERAL INFO

Title: coumoxystrobin_CONF315_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422763
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 1.355220
O1 C13 1.354676
O2 C18 1.344478
O2 C21 1.414639
O3 C14 1.212197
O4 C29 1.328863
O4 C31 1.427395
O5 C30 1.323009
O5 C32 1.426461
O6 C29 1.216410
C7 H33 1.091230
C7 H34 1.089200
C7 C8 1.502234
C7 C9 1.532868
C8 C10 1.360450
C8 C14 1.453587
C9 H35 1.093822
C9 H36 1.093523
C9 C12 1.522448
C10 C11 1.447430
C10 C15 1.492609
C11 C16 1.398678
C11 C13 1.393716
C12 C20 1.520959
C12 H38 1.094307
C12 H37 1.094057
C13 C17 1.380854
C15 H39 1.084147
C15 H41 1.091749
C15 H40 1.091161
C16 H42 1.081292
C16 C19 1.379127
C17 H43 1.082767
C17 C18 1.388988
C18 C19 1.399069
C19 H44 1.080668
C20 H45 1.091568
C20 H47 1.090560
C20 H46 1.091585
C21 H48 1.094591
C21 H49 1.091080
C21 C22 1.511798
C22 C24 1.395122
C22 C23 1.401067
C23 C25 1.398281
C23 C26 1.482447
C24 H50 1.083736
C24 C27 1.383580
C25 C28 1.383356
C25 H51 1.082902
C26 C30 1.344998
C26 C29 1.466664
C27 C28 1.387882
C27 H52 1.081903
C28 H53 1.082308
C30 H54 1.087368
C31 H55 1.089736
C31 H56 1.086517
C31 H57 1.090799
C32 H60 1.086390
C32 H59 1.090999
C32 H58 1.090344

Solvation input

CPCM Dielectric -0.05843395Eh

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 -1459.12299999 Eh
Nuclear Repulsion 3408.41663192 Eh
Electronic Energy -4867.53963191 Eh
One Electron Energy -8768.52472961 Eh
Two Electron Energy 3900.98509770 Eh
Potential Energy -2911.95618350 Eh
Kinetic Energy 1452.83318351 Eh
Virial Ratio 2.00432935
Dispersion correction -0.038374234 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.41945 -17.01798 -2.59852
y 2.06590 1.10608 3.17198
z 21.62578 -20.85425 0.77153
μ [Debye] 10.60543

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12299999 Eh
Final Single Point Energy -1459.16137422
CPCM Dielectric -0.05843395 Eh
Nuclear Repulsion 3408.41663192 Eh
Dispersion correction -0.038374234 Eh

Report data Creative Commons License
This HTML file Creative Commons License