GENERAL INFO

Title: coumoxystrobin_CONF978_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422682
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 1.356124
O1 C13 1.353304
O2 C18 1.341179
O2 C21 1.427623
O3 C14 1.213034
O4 C31 1.426131
O4 C29 1.327510
O5 C30 1.322444
O5 C32 1.427135
O6 C29 1.216048
C7 C9 1.532480
C7 H34 1.091319
C7 C8 1.502531
C7 H33 1.089463
C8 C10 1.361373
C8 C14 1.452137
C9 H36 1.093979
C9 H35 1.093903
C9 C12 1.522393
C10 C11 1.446843
C10 C15 1.493918
C11 C16 1.404187
C11 C13 1.389365
C12 H37 1.093780
C12 C20 1.521235
C12 H38 1.094054
C13 C17 1.388341
C15 H39 1.091283
C15 H40 1.091160
C15 H41 1.084544
C16 H42 1.081104
C16 C19 1.372735
C17 C18 1.386524
C17 H43 1.081452
C18 C19 1.403827
C19 H44 1.082038
C20 H45 1.091652
C20 H47 1.090693
C20 H46 1.091619
C21 C22 1.498609
C21 H48 1.094184
C21 H49 1.092939
C22 C24 1.391959
C22 C23 1.399990
C23 C26 1.482592
C23 C25 1.393905
C24 C27 1.385840
C24 H50 1.083665
C25 C28 1.386272
C25 H51 1.082694
C26 C30 1.346059
C26 C29 1.464805
C27 H52 1.082039
C27 C28 1.387736
C28 H53 1.082054
C30 H54 1.087500
C31 H56 1.086630
C31 H57 1.090512
C31 H55 1.090289
C32 H60 1.086636
C32 H59 1.090535
C32 H58 1.090773

Solvation input

CPCM Dielectric -0.05744656Eh

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 -1459.12655667 Eh
Nuclear Repulsion 3153.41258434 Eh
Electronic Energy -4612.53914102 Eh
One Electron Energy -8258.40135168 Eh
Two Electron Energy 3645.86221066 Eh
Potential Energy -2911.95224688 Eh
Kinetic Energy 1452.82569020 Eh
Virial Ratio 2.00433697
Dispersion correction -0.030931743 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.40028 -30.21649 -1.81621
y 7.58707 -6.04247 1.54460
z 5.95589 -5.38515 0.57074
μ [Debye] 6.23137

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12655667 Eh
Final Single Point Energy -1459.15748842
CPCM Dielectric -0.05744656 Eh
Nuclear Repulsion 3153.41258434 Eh
Dispersion correction -0.030931743 Eh

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