GENERAL INFO

Title: coumoxystrobin_CONF462_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422720
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 1.355402
O1 C13 1.354555
O2 C18 1.344466
O2 C21 1.415857
O3 C14 1.212323
O4 C29 1.328810
O4 C31 1.427380
O5 C30 1.323163
O5 C32 1.426355
O6 C29 1.216578
C7 C9 1.535143
C7 H33 1.091318
C7 H34 1.088664
C7 C8 1.502738
C8 C10 1.360599
C8 C14 1.454322
C9 C12 1.525610
C9 H35 1.093998
C9 H36 1.092145
C10 C11 1.447295
C10 C15 1.492697
C11 C16 1.398691
C11 C13 1.393532
C12 H38 1.093365
C12 H37 1.095397
C12 C20 1.522391
C13 C17 1.381456
C15 H40 1.083798
C15 H39 1.092005
C15 H41 1.090949
C16 H42 1.081047
C16 C19 1.378702
C17 H43 1.082576
C17 C18 1.388967
C18 C19 1.399220
C19 H44 1.080336
C20 H45 1.091986
C20 H47 1.090763
C20 H46 1.090791
C21 H48 1.094386
C21 H49 1.090748
C21 C22 1.511061
C22 C24 1.394584
C22 C23 1.401016
C23 C25 1.397440
C23 C26 1.482583
C24 H50 1.083700
C24 C27 1.383739
C25 C28 1.383563
C25 H51 1.082837
C26 C30 1.345021
C26 C29 1.466752
C27 C28 1.387676
C27 H52 1.081905
C28 H53 1.082134
C30 H54 1.087113
C31 H57 1.086533
C31 H56 1.089672
C31 H55 1.090790
C32 H60 1.086346
C32 H59 1.090856
C32 H58 1.090282

Solvation input

CPCM Dielectric -0.05862886Eh

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 -1459.12246321 Eh
Nuclear Repulsion 3399.07515131 Eh
Electronic Energy -4858.19761452 Eh
One Electron Energy -8749.80236784 Eh
Two Electron Energy 3891.60475332 Eh
Potential Energy -2911.95050926 Eh
Kinetic Energy 1452.82804605 Eh
Virial Ratio 2.00433253
Dispersion correction -0.038336935 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.34059 -18.81741 -2.47683
y 5.63316 -2.32855 3.30461
z 21.22758 -20.37681 0.85077
μ [Debye] 10.71751

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12246321 Eh
Final Single Point Energy -1459.16080014
CPCM Dielectric -0.05862886 Eh
Nuclear Repulsion 3399.07515131 Eh
Dispersion correction -0.038336935 Eh

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