GENERAL INFO

Title: Methoprene_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349458
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 1.408473
O1 C7 1.431735
O2 C20 1.444508
O2 C19 1.333977
O3 C19 1.215148
C4 H24 1.094193
C4 C5 1.526201
C4 H23 1.087115
C4 C6 1.525640
C5 H26 1.093584
C5 H25 1.096101
C5 C7 1.533779
C6 H27 1.095785
C6 H28 1.096586
C6 C8 1.533524
C7 C11 1.527119
C7 C10 1.527318
C8 C9 1.541452
C8 H29 1.097020
C8 C12 1.525207
C9 H31 1.094293
C9 H30 1.096290
C9 C13 1.489506
C10 H34 1.091519
C10 H33 1.091022
C10 H32 1.090591
C11 H37 1.091306
C11 H35 1.091618
C11 H36 1.090869
C12 H38 1.091205
C12 H39 1.092847
C12 H40 1.091372
C13 H41 1.086418
C13 C15 1.337349
C14 H44 1.094482
C14 H42 1.094973
C14 H43 1.090096
C15 H45 1.086545
C15 C16 1.458935
C16 C17 1.495825
C16 C18 1.351774
C17 H47 1.092412
C17 H46 1.090543
C17 H48 1.082289
C18 C19 1.463806
C18 H49 1.084072
C20 C22 1.515280
C20 H50 1.091746
C20 C21 1.513005
C21 H52 1.089677
C21 H51 1.091129
C21 H53 1.091104
C22 H54 1.090248
C22 H55 1.089871
C22 H56 1.091182

Solvation input

CPCM Dielectric -0.02805174Eh

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 -970.27219016 Eh
Nuclear Repulsion 1936.30597281 Eh
Electronic Energy -2906.57816297 Eh
One Electron Energy -5165.85110602 Eh
Two Electron Energy 2259.27294306 Eh
Potential Energy -1935.88397697 Eh
Kinetic Energy 965.61178681 Eh
Virial Ratio 2.00482637
Dispersion correction -0.028725303 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.81665 12.88623 -0.93042
y 8.18704 -7.68416 0.50288
z 2.16548 -1.95976 0.20572
μ [Debye] 2.73864

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27219016 Eh
Final Single Point Energy -970.30091547
CPCM Dielectric -0.02805174 Eh
Nuclear Repulsion 1936.30597281 Eh
Dispersion correction -0.028725303 Eh

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