GENERAL INFO

Title: coumoxystrobin_CONF340_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422965
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 1.349837
O1 C14 1.355386
O2 C18 1.340845
O2 C21 1.414293
O3 C14 1.209391
O4 C29 1.331124
O4 C31 1.424880
O5 C30 1.323989
O5 C32 1.422125
O6 C29 1.212653
C7 H34 1.091572
C7 H33 1.090391
C7 C8 1.501887
C7 C9 1.531084
C8 C14 1.453943
C8 C10 1.359663
C9 H36 1.094204
C9 C12 1.525195
C9 H35 1.094948
C10 C15 1.493833
C10 C11 1.445408
C11 C16 1.403179
C11 C13 1.389867
C12 H38 1.093404
C12 C20 1.521888
C12 H37 1.094759
C13 C17 1.388520
C15 H40 1.085496
C15 H41 1.091539
C15 H39 1.091956
C16 H42 1.081469
C16 C19 1.372823
C17 C18 1.385517
C17 H43 1.081459
C18 C19 1.402895
C19 H44 1.082449
C20 H45 1.092261
C20 H47 1.090999
C20 H46 1.091156
C21 C22 1.510610
C21 H49 1.095445
C21 H48 1.091281
C22 C24 1.393203
C22 C23 1.400379
C23 C26 1.481496
C23 C25 1.395640
C24 C27 1.384504
C24 H50 1.084238
C25 H51 1.082979
C25 C28 1.384758
C26 C30 1.346925
C26 C29 1.462325
C27 H52 1.082353
C27 C28 1.386741
C28 H53 1.082338
C30 H54 1.086578
C31 H57 1.087079
C31 H56 1.090686
C31 H55 1.090441
C32 H60 1.091860
C32 H58 1.087461
C32 H59 1.091591

Solvation input

CPCM Dielectric -0.04715682Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.13381969 Eh
Nuclear Repulsion 3356.21461530 Eh
Electronic Energy -4815.34843499 Eh
One Electron Energy -8663.60469516 Eh
Two Electron Energy 3848.25626017 Eh
Potential Energy -2911.98166971 Eh
Kinetic Energy 1452.84785002 Eh
Virial Ratio 2.00432665
Dispersion correction -0.036294467 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.55643 -30.82949 0.72694
y -17.00524 15.57309 -1.43215
z 7.38013 -4.10823 3.27190
μ [Debye] 9.26444

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13381969 Eh
Final Single Point Energy -1459.17011416
CPCM Dielectric -0.04715682 Eh
Nuclear Repulsion 3356.2146153 Eh
Dispersion correction -0.036294467 Eh

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