GENERAL INFO

Title: Methoprene_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349536
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 1.407853
O1 C7 1.430730
O2 C19 1.333952
O2 C20 1.444517
O3 C19 1.215901
C4 H23 1.090194
C4 H24 1.093585
C4 C5 1.525338
C4 C6 1.526654
C5 C7 1.531959
C5 H25 1.095899
C5 H26 1.093573
C6 H28 1.096464
C6 H27 1.095034
C6 C8 1.534041
C7 C10 1.527744
C7 C11 1.527052
C8 H29 1.096719
C8 C9 1.540043
C8 C12 1.524228
C9 H30 1.095930
C9 C13 1.488608
C9 H31 1.094342
C10 H34 1.090995
C10 H32 1.091913
C10 H33 1.090612
C11 H35 1.091084
C11 H37 1.091122
C11 H36 1.090866
C12 H38 1.091072
C12 H39 1.092716
C12 H40 1.091625
C13 H41 1.086254
C13 C15 1.338138
C14 H44 1.094930
C14 H43 1.090485
C14 H42 1.094353
C15 C16 1.460015
C15 H45 1.086447
C16 C18 1.352291
C16 C17 1.495746
C17 H48 1.092616
C17 H47 1.090605
C17 H46 1.082218
C18 H49 1.084144
C18 C19 1.464027
C20 C21 1.516742
C20 H50 1.092015
C20 C22 1.512863
C21 H52 1.091260
C21 H51 1.090027
C21 H53 1.090260
C22 H55 1.091170
C22 H54 1.090408
C22 H56 1.089648

Solvation input

CPCM Dielectric -0.02800834Eh

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 -970.27321180 Eh
Nuclear Repulsion 1927.97746137 Eh
Electronic Energy -2898.25067317 Eh
One Electron Energy -5149.64204639 Eh
Two Electron Energy 2251.39137321 Eh
Potential Energy -1935.88027114 Eh
Kinetic Energy 965.60705933 Eh
Virial Ratio 2.00483235
Dispersion correction -0.028282701 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.34391 14.27750 -1.06641
y 8.83066 -8.52883 0.30183
z 4.06453 -3.53976 0.52477
μ [Debye] 3.11691

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2732118 Eh
Final Single Point Energy -970.3014945
CPCM Dielectric -0.02800834 Eh
Nuclear Repulsion 1927.97746137 Eh
Dispersion correction -0.028282701 Eh

Report data Creative Commons License
This HTML file Creative Commons License