GENERAL INFO

Title: coumoxystrobin_CONF111_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422851
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 1.353419
O1 C14 1.355414
O2 C21 1.415245
O2 C18 1.343758
O3 C14 1.213063
O4 C29 1.329562
O4 C31 1.426041
O5 C30 1.323218
O5 C32 1.426213
O6 C29 1.216316
C7 H34 1.089560
C7 C8 1.502345
C7 H33 1.091026
C7 C9 1.532706
C8 C14 1.451860
C8 C10 1.361372
C9 C12 1.522555
C9 H35 1.093926
C9 H36 1.093869
C10 C15 1.492993
C10 C11 1.446356
C11 C16 1.403764
C11 C13 1.388738
C12 H38 1.094218
C12 H37 1.093798
C12 C20 1.520790
C13 C17 1.387719
C15 H40 1.084383
C15 H41 1.091054
C15 H39 1.091638
C16 H42 1.080907
C16 C19 1.372870
C17 H43 1.081306
C17 C18 1.385287
C18 C19 1.402389
C19 H44 1.082119
C20 H47 1.091317
C20 H45 1.091385
C20 H46 1.090684
C21 H48 1.091107
C21 C22 1.510977
C21 H49 1.094857
C22 C24 1.393166
C22 C23 1.401124
C23 C26 1.481328
C23 C25 1.396353
C24 H50 1.083765
C24 C27 1.384513
C25 H51 1.082746
C25 C28 1.384819
C26 C29 1.461529
C26 C30 1.346966
C27 C28 1.386887
C27 H52 1.081927
C28 H53 1.081910
C30 H54 1.086951
C31 H55 1.086190
C31 H56 1.089870
C31 H57 1.089744
C32 H59 1.090508
C32 H58 1.090677
C32 H60 1.086448

Solvation input

CPCM Dielectric -0.05637119Eh

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 -1459.12452530 Eh
Nuclear Repulsion 3402.76271381 Eh
Electronic Energy -4861.88723911 Eh
One Electron Energy -8756.61563492 Eh
Two Electron Energy 3894.72839581 Eh
Potential Energy -2911.97366586 Eh
Kinetic Energy 1452.84914056 Eh
Virial Ratio 2.00431936
Dispersion correction -0.038014245 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.76145 -23.96198 -0.20053
y -17.97698 17.29274 -0.68424
z 4.58820 -2.71636 1.87184
μ [Debye] 5.09132

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1245253 Eh
Final Single Point Energy -1459.16253954
CPCM Dielectric -0.05637119 Eh
Nuclear Repulsion 3402.76271381 Eh
Dispersion correction -0.038014245 Eh

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