GENERAL INFO

Title: coumoxystrobin_CONF161_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422818
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 1.355388
O1 C13 1.353986
O2 C18 1.344634
O2 C21 1.415738
O3 C14 1.212916
O4 C29 1.328079
O4 C31 1.425923
O5 C30 1.323070
O5 C32 1.427005
O6 C29 1.216446
C7 H34 1.090454
C7 H33 1.090887
C7 C8 1.503469
C7 C9 1.532333
C8 C14 1.452235
C8 C10 1.359929
C9 H35 1.094061
C9 C12 1.522968
C9 H36 1.094760
C10 C15 1.493672
C10 C11 1.445149
C11 C13 1.393480
C11 C16 1.398042
C12 H37 1.093684
C12 H38 1.094652
C12 C20 1.520895
C13 C17 1.380214
C15 H41 1.090871
C15 H39 1.085127
C15 H40 1.091562
C16 H42 1.081260
C16 C19 1.379650
C17 C18 1.388920
C17 H43 1.083189
C18 C19 1.398231
C19 H44 1.080549
C20 H46 1.091699
C20 H45 1.091634
C20 H47 1.090501
C21 H49 1.094384
C21 H48 1.091143
C21 C22 1.510060
C22 C24 1.392945
C22 C23 1.401358
C23 C26 1.480827
C23 C25 1.396344
C24 C27 1.385094
C24 H50 1.084012
C25 H51 1.082994
C25 C28 1.384840
C26 C29 1.461297
C26 C30 1.346296
C27 H52 1.081913
C27 C28 1.386914
C28 H53 1.082095
C30 H54 1.086863
C31 H57 1.089770
C31 H55 1.086393
C31 H56 1.089905
C32 H59 1.090858
C32 H60 1.086492
C32 H58 1.090979

Solvation input

CPCM Dielectric -0.05709556Eh

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 -1459.12479457 Eh
Nuclear Repulsion 3390.97490547 Eh
Electronic Energy -4850.09970003 Eh
One Electron Energy -8732.95404516 Eh
Two Electron Energy 3882.85434513 Eh
Potential Energy -2911.97995300 Eh
Kinetic Energy 1452.85515844 Eh
Virial Ratio 2.00431539
Dispersion correction -0.037894171 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.71168 -22.48516 -0.77348
y -6.16161 8.73800 2.57639
z -18.40681 15.07323 -3.33358
μ [Debye] 10.88793

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12479457 Eh
Final Single Point Energy -1459.16268874
CPCM Dielectric -0.05709556 Eh
Nuclear Repulsion 3390.97490547 Eh
Dispersion correction -0.037894171 Eh

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