GENERAL INFO

Title: coumoxystrobin_CONF181_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422808
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 1.353558
O1 C14 1.356451
O2 C18 1.343804
O2 C21 1.415148
O3 C14 1.213043
O4 C29 1.329461
O4 C31 1.425711
O5 C30 1.323244
O5 C32 1.425862
O6 C29 1.216375
C7 H34 1.091336
C7 C8 1.501698
C7 H33 1.090270
C7 C9 1.530397
C8 C14 1.450312
C8 C10 1.360531
C9 H36 1.093762
C9 C12 1.524857
C9 H35 1.094747
C10 C15 1.492961
C10 C11 1.444478
C11 C16 1.403427
C11 C13 1.388978
C12 H38 1.092968
C12 C20 1.521831
C12 H37 1.094367
C13 C17 1.387776
C15 H39 1.085154
C15 H40 1.091196
C15 H41 1.091802
C16 H42 1.081135
C16 C19 1.372653
C17 C18 1.385300
C17 H43 1.081237
C18 C19 1.402501
C19 H44 1.082159
C20 H45 1.091917
C20 H47 1.090813
C20 H46 1.090699
C21 C22 1.511066
C21 H49 1.094960
C21 H48 1.091168
C22 C24 1.393319
C22 C23 1.401162
C23 C26 1.481566
C23 C25 1.396414
C24 H50 1.083991
C24 C27 1.384637
C25 H51 1.082830
C25 C28 1.384984
C26 C29 1.462005
C26 C30 1.347078
C27 C28 1.387007
C27 H52 1.082016
C28 H53 1.081998
C30 H54 1.087107
C31 H56 1.086354
C31 H57 1.089995
C31 H55 1.089991
C32 H58 1.090919
C32 H59 1.086872
C32 H60 1.090936

Solvation input

CPCM Dielectric -0.05627791Eh

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 -1459.12418753 Eh
Nuclear Repulsion 3362.51825780 Eh
Electronic Energy -4821.64244533 Eh
One Electron Energy -8676.37834846 Eh
Two Electron Energy 3854.73590313 Eh
Potential Energy -2911.96637728 Eh
Kinetic Energy 1452.84218975 Eh
Virial Ratio 2.00432394
Dispersion correction -0.036751693 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.62709 -29.90972 -0.28263
y -14.28442 13.65598 -0.62844
z 2.77884 -0.88100 1.89784
μ [Debye] 5.13205

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12418753 Eh
Final Single Point Energy -1459.16093923
CPCM Dielectric -0.05627791 Eh
Nuclear Repulsion 3362.5182578 Eh
Dispersion correction -0.036751693 Eh

Report data Creative Commons License
This HTML file Creative Commons License