GENERAL INFO

Title: Methoprene_CONF47_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349435
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 1.429415
O1 C14 1.407392
O2 C19 1.333908
O2 C20 1.444101
O3 C19 1.215587
C4 H24 1.092053
C4 H23 1.093826
C4 C5 1.524591
C4 C6 1.529368
C5 H26 1.094128
C5 H25 1.094594
C5 C7 1.534816
C6 H27 1.095490
C6 C8 1.532238
C6 H28 1.095768
C7 C10 1.527733
C7 C11 1.527952
C8 H29 1.095116
C8 C12 1.525535
C8 C9 1.539165
C9 H30 1.094899
C9 H31 1.092830
C9 C13 1.499766
C10 H33 1.091269
C10 H34 1.090821
C10 H32 1.090821
C11 H37 1.091167
C11 H35 1.092799
C11 H36 1.090708
C12 H40 1.091451
C12 H38 1.091194
C12 H39 1.092854
C13 H41 1.084731
C13 C15 1.337112
C14 H42 1.094004
C14 H44 1.094718
C14 H43 1.090244
C15 H45 1.086874
C15 C16 1.458118
C16 C17 1.494764
C16 C18 1.351880
C17 H48 1.082392
C17 H46 1.090874
C17 H47 1.091197
C18 C19 1.462331
C18 H49 1.083954
C20 H50 1.092274
C20 C22 1.513872
C20 C21 1.516032
C21 H51 1.090223
C21 H52 1.089544
C21 H53 1.091236
C22 H56 1.089694
C22 H55 1.091226
C22 H54 1.090338

Solvation input

CPCM Dielectric -0.02773492Eh

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 -970.26974380 Eh
Nuclear Repulsion 1984.34696826 Eh
Electronic Energy -2954.61671206 Eh
One Electron Energy -5262.32283347 Eh
Two Electron Energy 2307.70612142 Eh
Potential Energy -1935.88224875 Eh
Kinetic Energy 965.61250495 Eh
Virial Ratio 2.00482309
Dispersion correction -0.031114084 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.68836 10.95186 -0.73650
y 6.09289 -5.81420 0.27869
z -6.83292 5.63420 -1.19872
μ [Debye] 3.64553

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2697438 Eh
Final Single Point Energy -970.30085789
CPCM Dielectric -0.02773492 Eh
Nuclear Repulsion 1984.34696826 Eh
Dispersion correction -0.031114084 Eh

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