GENERAL INFO

Title: Methoprene_CONF110_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349546
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 1.430132
O1 C14 1.408172
O2 C19 1.333980
O2 C20 1.444736
O3 C19 1.215237
C4 H24 1.092415
C4 H23 1.093076
C4 C5 1.524722
C4 C6 1.525920
C5 C7 1.533120
C5 H26 1.093329
C5 H25 1.096400
C6 H28 1.095786
C6 H27 1.095544
C6 C8 1.530611
C7 C10 1.528058
C7 C11 1.527218
C8 C12 1.525605
C8 H29 1.096209
C8 C9 1.539900
C9 H31 1.094204
C9 C13 1.490182
C9 H30 1.096711
C10 H33 1.091272
C10 H32 1.091139
C10 H34 1.091950
C11 H37 1.091343
C11 H35 1.091035
C11 H36 1.090902
C12 H39 1.092703
C12 H38 1.091382
C12 H40 1.091260
C13 H41 1.086374
C13 C15 1.337368
C14 H44 1.094469
C14 H43 1.090427
C14 H42 1.094268
C15 C16 1.459911
C15 H45 1.086403
C16 C18 1.351936
C16 C17 1.495275
C17 H48 1.091247
C17 H46 1.092463
C17 H47 1.082066
C18 C19 1.464077
C18 H49 1.083902
C20 H50 1.092097
C20 C21 1.516247
C20 C22 1.513453
C21 H51 1.090271
C21 H53 1.091148
C21 H52 1.089746
C22 H56 1.090259
C22 H55 1.089779
C22 H54 1.091138

Solvation input

CPCM Dielectric -0.02831073Eh

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 -970.27215451 Eh
Nuclear Repulsion 1893.58620676 Eh
Electronic Energy -2863.85836126 Eh
One Electron Energy -5079.75075122 Eh
Two Electron Energy 2215.89238996 Eh
Potential Energy -1935.87981185 Eh
Kinetic Energy 965.60765734 Eh
Virial Ratio 2.00483063
Dispersion correction -0.027907744 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.70635 12.56089 -0.14546
y 5.62920 -5.98262 -0.35342
z 3.03068 -2.62522 0.40546
μ [Debye] 1.41625

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27215451 Eh
Final Single Point Energy -970.30006225
CPCM Dielectric -0.02831073 Eh
Nuclear Repulsion 1893.58620676 Eh
Dispersion correction -0.027907744 Eh

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