GENERAL INFO

Title: coumoxystrobin_CONF379_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422733
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 1.354635
O1 C14 1.355941
O2 C18 1.344099
O2 C21 1.415986
O3 C14 1.212314
O4 C31 1.426979
O4 C29 1.328652
O5 C30 1.322965
O5 C32 1.426825
O6 C29 1.216766
C7 H33 1.091516
C7 C9 1.529720
C7 H34 1.089844
C7 C8 1.501651
C8 C10 1.359450
C8 C14 1.451553
C9 H35 1.093460
C9 H36 1.094895
C9 C12 1.524564
C10 C15 1.493198
C10 C11 1.445405
C11 C13 1.393503
C11 C16 1.398172
C12 H37 1.092877
C12 H38 1.094214
C12 C20 1.522517
C13 C17 1.381008
C15 H39 1.085442
C15 H41 1.091332
C15 H40 1.091543
C16 H42 1.081295
C16 C19 1.379117
C17 H43 1.082871
C17 C18 1.389125
C18 C19 1.399044
C19 H44 1.080437
C20 H46 1.090785
C20 H47 1.090801
C20 H45 1.092195
C21 C22 1.510397
C21 H48 1.094466
C21 H49 1.090826
C22 C24 1.394585
C22 C23 1.400561
C23 C26 1.482752
C23 C25 1.397070
C24 C27 1.384073
C24 H50 1.083877
C25 C28 1.383987
C25 H51 1.083044
C26 C29 1.466332
C26 C30 1.344576
C27 H52 1.082031
C27 C28 1.387550
C28 H53 1.081918
C30 H54 1.087147
C31 H56 1.090484
C31 H57 1.089844
C31 H55 1.086400
C32 H59 1.086447
C32 H58 1.090719
C32 H60 1.090412

Solvation input

CPCM Dielectric -0.05839111Eh

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 -1459.12386308 Eh
Nuclear Repulsion 3340.38218781 Eh
Electronic Energy -4799.50605089 Eh
One Electron Energy -8632.64612407 Eh
Two Electron Energy 3833.14007318 Eh
Potential Energy -2911.96174074 Eh
Kinetic Energy 1452.83787766 Eh
Virial Ratio 2.00432669
Dispersion correction -0.036170685 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.84074 -25.15632 -2.31558
y 7.12841 -3.59424 3.53417
z 19.25509 -18.76940 0.48569
μ [Debye] 10.81031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12386308 Eh
Final Single Point Energy -1459.16003376
CPCM Dielectric -0.05839111 Eh
Nuclear Repulsion 3340.38218781 Eh
Dispersion correction -0.036170685 Eh

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