GENERAL INFO

Title: Acequinocyl_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345160
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H32O4
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 C27 1.356611
O1 C17 1.365659
O2 C18 1.215062
O3 C22 1.213551
O4 C27 1.200220
C5 H30 1.094145
C5 H29 1.093730
C5 C7 1.527862
C5 C6 1.524264
C6 H31 1.094220
C6 H32 1.095665
C6 C8 1.522051
C7 C9 1.528078
C7 H34 1.094396
C7 H33 1.094394
C8 H35 1.095716
C8 C10 1.521573
C8 H36 1.095623
C9 C11 1.533609
C9 H38 1.092755
C9 H37 1.090856
C10 H39 1.095577
C10 C12 1.521174
C10 H40 1.095918
C11 C13 1.535600
C11 H41 1.091903
C11 H42 1.092024
C12 C14 1.522460
C12 H43 1.095423
C12 H44 1.095731
C13 H46 1.089743
C13 H45 1.090542
C13 C15 1.500182
C14 C16 1.522044
C14 H47 1.095387
C14 H48 1.095494
C15 C18 1.488014
C15 C17 1.340410
C16 H50 1.094683
C16 H49 1.094304
C16 C21 1.520614
C17 C22 1.481702
C18 C19 1.482329
C19 C23 1.389199
C19 C20 1.395979
C20 C22 1.471800
C20 C24 1.389235
C21 H51 1.091948
C21 H53 1.091676
C21 H52 1.090779
C23 C25 1.386798
C23 H54 1.081414
C24 C26 1.385694
C24 H55 1.081616
C25 H56 1.081590
C25 C26 1.388476
C26 H57 1.081817
C27 C28 1.488175
C28 H58 1.088199
C28 H60 1.086163
C28 H59 1.092054

Solvation input

CPCM Dielectric -0.03334362Eh

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 -1234.88198881 Eh
Nuclear Repulsion 2813.51143574 Eh
Electronic Energy -4048.39342455 Eh
One Electron Energy -7273.28583836 Eh
Two Electron Energy 3224.89241381 Eh
Potential Energy -2464.18645167 Eh
Kinetic Energy 1229.30446287 Eh
Virial Ratio 2.00453714
Dispersion correction -0.037410191 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.91679 19.11086 0.19406
y -2.02223 2.30278 0.28054
z 26.82603 -27.27239 -0.44636
μ [Debye] 1.42795

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88198881 Eh
Final Single Point Energy -1234.919399
CPCM Dielectric -0.03334362 Eh
Nuclear Repulsion 2813.51143574 Eh
Dispersion correction -0.037410191 Eh

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