GENERAL INFO

Title: Methoprene_CONF288_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349486
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 1.408797
O1 C7 1.428656
O2 C19 1.333703
O2 C20 1.444413
O3 C19 1.215130
C4 H24 1.092960
C4 C5 1.526559
C4 H23 1.093463
C4 C6 1.526176
C5 C7 1.540007
C5 H26 1.094652
C5 H25 1.095096
C6 H28 1.095893
C6 H27 1.095426
C6 C8 1.530912
C7 C10 1.524822
C7 C11 1.527150
C8 C12 1.525795
C8 H29 1.096380
C8 C9 1.539269
C9 H31 1.094134
C9 C13 1.490226
C9 H30 1.096991
C10 H34 1.091679
C10 H32 1.091444
C10 H33 1.089879
C11 H37 1.091982
C11 H36 1.090794
C11 H35 1.091684
C12 H39 1.092705
C12 H38 1.091349
C12 H40 1.091270
C13 H41 1.086437
C13 C15 1.337593
C14 H42 1.090632
C14 H43 1.095003
C14 H44 1.092257
C15 H45 1.086375
C15 C16 1.460949
C16 C17 1.495209
C16 C18 1.351750
C17 H48 1.082140
C17 H46 1.091057
C17 H47 1.092629
C18 H49 1.083958
C18 C19 1.464465
C20 C21 1.513662
C20 H50 1.092194
C20 C22 1.515964
C21 H51 1.089715
C21 H53 1.091202
C21 H52 1.090259
C22 H56 1.091096
C22 H54 1.090304
C22 H55 1.089599

Solvation input

CPCM Dielectric -0.02891526Eh

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 -970.27165760 Eh
Nuclear Repulsion 1907.37415748 Eh
Electronic Energy -2877.64581508 Eh
One Electron Energy -5107.08273640 Eh
Two Electron Energy 2229.43692132 Eh
Potential Energy -1935.87898405 Eh
Kinetic Energy 965.60732645 Eh
Virial Ratio 2.00483046
Dispersion correction -0.028871684 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.34604 15.42450 -0.92154
y 2.02510 -2.97687 -0.95177
z 0.85971 -0.76103 0.09868
μ [Debye] 3.37670

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2716576 Eh
Final Single Point Energy -970.30052929
CPCM Dielectric -0.02891526 Eh
Nuclear Repulsion 1907.37415748 Eh
Dispersion correction -0.028871684 Eh

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