GENERAL INFO

Title: Methoprene_CONF572_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349414
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 C7 1.431081
O1 C14 1.408396
O2 C20 1.445472
O2 C19 1.333688
O3 C19 1.215206
C4 H24 1.093168
C4 C6 1.528491
C4 H23 1.092839
C4 C5 1.526798
C5 H25 1.094121
C5 C7 1.534404
C5 H26 1.094281
C6 H27 1.095777
C6 C8 1.531402
C6 H28 1.094829
C7 C11 1.528093
C7 C10 1.523274
C8 C12 1.524805
C8 C9 1.542272
C8 H29 1.095210
C9 H31 1.094567
C9 H30 1.092399
C9 C13 1.490545
C10 H33 1.090190
C10 H34 1.091642
C10 H32 1.090650
C11 H35 1.090596
C11 H37 1.091192
C11 H36 1.092032
C12 H38 1.091859
C12 H39 1.091152
C12 H40 1.092075
C13 C15 1.337925
C13 H41 1.085299
C14 H43 1.089906
C14 H44 1.094196
C14 H42 1.094441
C15 C16 1.461702
C15 H45 1.086806
C16 C18 1.351595
C16 C17 1.495214
C17 H46 1.091346
C17 H48 1.082011
C17 H47 1.091226
C18 H49 1.083790
C18 C19 1.464861
C20 C22 1.513688
C20 C21 1.516303
C20 H50 1.092185
C21 H51 1.091082
C21 H52 1.090240
C21 H53 1.089519
C22 H56 1.091095
C22 H54 1.089889
C22 H55 1.090218

Solvation input

CPCM Dielectric -0.02885335Eh

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 -970.27311381 Eh
Nuclear Repulsion 1813.73403458 Eh
Electronic Energy -2784.00714839 Eh
One Electron Energy -4919.95498973 Eh
Two Electron Energy 2135.94784134 Eh
Potential Energy -1935.87539089 Eh
Kinetic Energy 965.60227708 Eh
Virial Ratio 2.00483723
Dispersion correction -0.025693489 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.25681 18.69797 -1.55884
y 8.63797 -8.27712 0.36085
z 2.32343 -2.31960 0.00383
μ [Debye] 4.06703

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27311381 Eh
Final Single Point Energy -970.2988073
CPCM Dielectric -0.02885335 Eh
Nuclear Repulsion 1813.73403458 Eh
Dispersion correction -0.025693489 Eh

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