GENERAL INFO

Title: Methoprene_CONF536_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349420
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C19H34O3
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 1.408627
O1 C7 1.430446
O2 C20 1.444510
O2 C19 1.333906
O3 C19 1.214715
C4 C5 1.525593
C4 C6 1.526859
C4 H23 1.093069
C4 H24 1.093533
C5 C7 1.534395
C5 H25 1.094271
C5 H26 1.094087
C6 H28 1.094945
C6 H27 1.095304
C6 C8 1.531002
C7 C11 1.527346
C7 C10 1.523828
C8 C9 1.540553
C8 H29 1.094888
C8 C12 1.525129
C9 H30 1.092728
C9 H31 1.095439
C9 C13 1.490710
C10 H33 1.090326
C10 H34 1.091984
C10 H32 1.091091
C11 H35 1.090586
C11 H37 1.091374
C11 H36 1.091704
C12 H39 1.092049
C12 H38 1.091283
C12 H40 1.091500
C13 C15 1.337649
C13 H41 1.085795
C14 H42 1.090575
C14 H43 1.094744
C14 H44 1.094478
C15 C16 1.460591
C15 H45 1.086844
C16 C18 1.351239
C16 C17 1.495522
C17 H48 1.091464
C17 H47 1.082190
C17 H46 1.091366
C18 C19 1.464210
C18 H49 1.084092
C20 C22 1.516204
C20 C21 1.513073
C20 H50 1.091941
C21 H53 1.090366
C21 H52 1.089686
C21 H51 1.091239
C22 H54 1.091268
C22 H55 1.090324
C22 H56 1.089809

Solvation input

CPCM Dielectric -0.02877340Eh

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 -970.27332803 Eh
Nuclear Repulsion 1832.86944538 Eh
Electronic Energy -2803.14277342 Eh
One Electron Energy -4958.34038063 Eh
Two Electron Energy 2155.19760722 Eh
Potential Energy -1935.88624928 Eh
Kinetic Energy 965.61292125 Eh
Virial Ratio 2.00482637
Dispersion correction -0.025949383 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.14024 18.43440 -1.70584
y 8.73544 -8.26960 0.46584
z 3.64443 -3.82697 -0.18254
μ [Debye] 4.51856

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27332803 Eh
Final Single Point Energy -970.29927741
CPCM Dielectric -0.0287734 Eh
Nuclear Repulsion 1832.86944538 Eh
Dispersion correction -0.025949383 Eh

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