GENERAL INFO

Title: Methoprene_CONF76_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349386
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 1.429925
O1 C14 1.409051
O2 C20 1.445617
O2 C19 1.333171
O3 C19 1.215368
C4 H23 1.092587
C4 C5 1.531964
C4 H24 1.094351
C4 C6 1.524519
C5 H26 1.093002
C5 C7 1.536541
C5 H25 1.095605
C6 C8 1.529588
C6 H28 1.092200
C6 H27 1.095341
C7 C10 1.529563
C7 C11 1.527107
C8 H29 1.095888
C8 C9 1.541817
C8 C12 1.525240
C9 H31 1.095818
C9 C13 1.490908
C9 H30 1.092269
C10 H32 1.090741
C10 H33 1.091286
C10 H34 1.091843
C11 H36 1.090533
C11 H37 1.090925
C11 H35 1.091209
C12 H40 1.091425
C12 H39 1.092128
C12 H38 1.091500
C13 H41 1.085867
C13 C15 1.337716
C14 H43 1.094799
C14 H42 1.094508
C14 H44 1.090045
C15 C16 1.460626
C15 H45 1.086735
C16 C18 1.351660
C16 C17 1.494493
C17 H48 1.082091
C17 H46 1.091919
C17 H47 1.090977
C18 C19 1.464522
C18 H49 1.083976
C20 C22 1.516067
C20 C21 1.513993
C20 H50 1.092268
C21 H52 1.091045
C21 H53 1.089828
C21 H51 1.090124
C22 H56 1.090283
C22 H54 1.089383
C22 H55 1.090987

Solvation input

CPCM Dielectric -0.02730978Eh

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 -970.27147531 Eh
Nuclear Repulsion 1945.12426494 Eh
Electronic Energy -2915.39574025 Eh
One Electron Energy -5183.35644092 Eh
Two Electron Energy 2267.96070067 Eh
Potential Energy -1935.87509420 Eh
Kinetic Energy 965.60361888 Eh
Virial Ratio 2.00483413
Dispersion correction -0.029615709 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.54879 11.24636 -0.30243
y 7.94343 -7.55070 0.39273
z -1.10143 -0.12762 -1.22905
μ [Debye] 3.36850

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27147531 Eh
Final Single Point Energy -970.30109102
CPCM Dielectric -0.02730978 Eh
Nuclear Repulsion 1945.12426494 Eh
Dispersion correction -0.029615709 Eh

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