GENERAL INFO

Title: coumoxystrobin_CONF258_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422785
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 1.356130
O1 C13 1.355142
O2 C18 1.345364
O2 C21 1.417953
O3 C14 1.212305
O4 C29 1.330332
O4 C31 1.426612
O5 C30 1.325314
O5 C32 1.426036
O6 C29 1.215503
C7 C9 1.529049
C7 H34 1.090781
C7 H33 1.091171
C7 C8 1.500941
C8 C14 1.451795
C8 C10 1.359169
C9 H36 1.094806
C9 C12 1.521357
C9 H35 1.094427
C10 C11 1.445094
C10 C15 1.493164
C11 C13 1.393705
C11 C16 1.397452
C12 H37 1.093928
C12 H38 1.094097
C12 C20 1.520705
C13 C17 1.381699
C15 H39 1.091311
C15 H40 1.085095
C15 H41 1.091212
C16 H42 1.081118
C16 C19 1.378291
C17 H43 1.083056
C17 C18 1.389450
C18 C19 1.398386
C19 H44 1.080025
C20 H46 1.091635
C20 H45 1.090558
C20 H47 1.091670
C21 H49 1.094334
C21 H48 1.090464
C21 C22 1.510283
C22 C23 1.401463
C22 C24 1.392925
C23 C25 1.395699
C23 C26 1.480871
C24 H50 1.083791
C24 C27 1.385198
C25 H51 1.082682
C25 C28 1.385121
C26 C29 1.460903
C26 C30 1.347060
C27 C28 1.386929
C27 H52 1.082031
C28 H53 1.081945
C30 H54 1.086094
C31 H55 1.086222
C31 H56 1.089912
C31 H57 1.089793
C32 H59 1.086537
C32 H60 1.090940
C32 H58 1.091092

Solvation input

CPCM Dielectric -0.05602783Eh

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 -1459.12503878 Eh
Nuclear Repulsion 3325.77841789 Eh
Electronic Energy -4784.90345667 Eh
One Electron Energy -8602.72012824 Eh
Two Electron Energy 3817.81667157 Eh
Potential Energy -2911.97772913 Eh
Kinetic Energy 1452.85269035 Eh
Virial Ratio 2.00431726
Dispersion correction -0.035557251 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.18312 -35.26688 0.91624
y 1.56491 -0.01654 1.54837
z -7.70606 5.52149 -2.18456
μ [Debye] 7.19345

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12503878 Eh
Final Single Point Energy -1459.16059603
CPCM Dielectric -0.05602783 Eh
Nuclear Repulsion 3325.77841789 Eh
Dispersion correction -0.035557251 Eh

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