GENERAL INFO

Title: coumoxystrobin_CONF239_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422790
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 1.355645
O1 C13 1.354617
O2 C18 1.344908
O2 C21 1.416188
O3 C14 1.212523
O4 C29 1.331351
O4 C31 1.426833
O5 C30 1.325621
O5 C32 1.425557
O6 C29 1.215724
C7 H34 1.090988
C7 H33 1.091128
C7 C8 1.501824
C7 C9 1.529151
C8 C14 1.452316
C8 C10 1.359706
C9 C12 1.522173
C9 H36 1.094644
C9 H35 1.094874
C10 C15 1.493498
C10 C11 1.445727
C11 C13 1.393554
C11 C16 1.398025
C12 H37 1.094067
C12 H38 1.094058
C12 C20 1.520541
C13 C17 1.380750
C15 H41 1.091427
C15 H39 1.091151
C15 H40 1.085211
C16 H42 1.081186
C16 C19 1.379680
C17 C18 1.389446
C17 H43 1.082975
C18 C19 1.398180
C19 H44 1.080588
C20 H45 1.091625
C20 H47 1.091600
C20 H46 1.090543
C21 H49 1.094560
C21 H48 1.091298
C21 C22 1.510597
C22 C24 1.393611
C22 C23 1.400559
C23 C26 1.481658
C23 C25 1.396508
C24 C27 1.385815
C24 H50 1.083773
C25 H51 1.082781
C25 C28 1.385182
C26 C29 1.460523
C26 C30 1.346937
C27 C28 1.386826
C27 H52 1.082320
C28 H53 1.082563
C30 H54 1.086318
C31 H55 1.086485
C31 H56 1.089931
C31 H57 1.089673
C32 H60 1.090981
C32 H58 1.087082
C32 H59 1.091391

Solvation input

CPCM Dielectric -0.05643804Eh

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 -1459.12529371 Eh
Nuclear Repulsion 3341.64099144 Eh
Electronic Energy -4800.76628515 Eh
One Electron Energy -8634.30647888 Eh
Two Electron Energy 3833.54019373 Eh
Potential Energy -2911.95088814 Eh
Kinetic Energy 1452.82559443 Eh
Virial Ratio 2.00433617
Dispersion correction -0.035851480 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.10279 -30.94534 1.15746
y -7.88262 9.24009 1.35747
z -16.09156 13.68968 -2.40188
μ [Debye] 7.60480

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12529371 Eh
Final Single Point Energy -1459.16114519
CPCM Dielectric -0.05643804 Eh
Nuclear Repulsion 3341.64099144 Eh
Dispersion correction -0.035851480 Eh

Report data Creative Commons License
This HTML file Creative Commons License