GENERAL INFO

Title: coumoxystrobin_CONF318_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422760
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 1.355882
O1 C13 1.355012
O2 C18 1.344796
O2 C21 1.416681
O3 C14 1.212375
O4 C29 1.329258
O4 C31 1.426650
O5 C30 1.323616
O5 C32 1.426755
O6 C29 1.216409
C7 C8 1.501521
C7 H34 1.089877
C7 H33 1.091465
C7 C9 1.530658
C8 C14 1.451580
C8 C10 1.359525
C9 H36 1.094936
C9 H35 1.093448
C9 C12 1.524619
C10 C11 1.445594
C10 C15 1.493560
C11 C16 1.397780
C11 C13 1.393879
C12 H38 1.094250
C12 H37 1.092990
C12 C20 1.522347
C13 C17 1.381339
C15 H39 1.091103
C15 H41 1.091494
C15 H40 1.085623
C16 H42 1.081264
C16 C19 1.379161
C17 H43 1.083022
C17 C18 1.389404
C18 C19 1.398547
C19 H44 1.080261
C20 H45 1.090709
C20 H46 1.092052
C20 H47 1.090800
C21 H49 1.094597
C21 H48 1.090969
C21 C22 1.509772
C22 C23 1.401654
C22 C24 1.392957
C23 C25 1.395932
C23 C26 1.481893
C24 H50 1.083908
C24 C27 1.385260
C25 H51 1.082885
C25 C28 1.385367
C26 C29 1.461979
C26 C30 1.346694
C27 C28 1.386950
C27 H52 1.082029
C28 H53 1.082033
C30 H54 1.087132
C31 H55 1.089995
C31 H56 1.086424
C31 H57 1.090131
C32 H60 1.086620
C32 H58 1.090989
C32 H59 1.091049

Solvation input

CPCM Dielectric -0.05618975Eh

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 -1459.12448255 Eh
Nuclear Repulsion 3324.01421806 Eh
Electronic Energy -4783.13870061 Eh
One Electron Energy -8599.17535609 Eh
Two Electron Energy 3816.03665548 Eh
Potential Energy -2911.95982082 Eh
Kinetic Energy 1452.83533828 Eh
Virial Ratio 2.00432888
Dispersion correction -0.036115978 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.19701 -32.69154 -0.49453
y 5.48156 -2.31634 3.16522
z -12.43207 9.67445 -2.75762
μ [Debye] 10.74422

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12448255 Eh
Final Single Point Energy -1459.16059852
CPCM Dielectric -0.05618975 Eh
Nuclear Repulsion 3324.01421806 Eh
Dispersion correction -0.036115978 Eh

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