GENERAL INFO

Title: Methoprene_CONF445_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349443
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 1.433295
O1 C14 1.409237
O2 C19 1.334062
O2 C20 1.443908
O3 C19 1.214779
C4 C5 1.526238
C4 H23 1.091202
C4 H24 1.093575
C4 C6 1.524368
C5 C7 1.535162
C5 H26 1.095631
C5 H25 1.095251
C6 H27 1.094689
C6 H28 1.096373
C6 C8 1.529892
C7 C10 1.523472
C7 C11 1.529507
C8 C9 1.543894
C8 H29 1.095541
C8 C12 1.524707
C9 H30 1.091861
C9 C13 1.491922
C9 H31 1.095065
C10 H34 1.089148
C10 H32 1.091817
C10 H33 1.092253
C11 H36 1.091587
C11 H37 1.091453
C11 H35 1.089582
C12 H38 1.091463
C12 H39 1.091425
C12 H40 1.092332
C13 C15 1.338022
C13 H41 1.086049
C14 H44 1.094410
C14 H43 1.090517
C14 H42 1.094559
C15 C16 1.459509
C15 H45 1.086954
C16 C18 1.351572
C16 C17 1.494899
C17 H46 1.082686
C17 H47 1.091830
C17 H48 1.091235
C18 C19 1.464256
C18 H49 1.084228
C20 H50 1.092098
C20 C21 1.512960
C20 C22 1.516270
C21 H52 1.091131
C21 H53 1.089627
C21 H51 1.090359
C22 H54 1.089790
C22 H55 1.091317
C22 H56 1.090222

Solvation input

CPCM Dielectric -0.02883697Eh

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 -970.27233964 Eh
Nuclear Repulsion 1907.24827761 Eh
Electronic Energy -2877.52061725 Eh
One Electron Energy -5106.69262540 Eh
Two Electron Energy 2229.17200816 Eh
Potential Energy -1935.88059787 Eh
Kinetic Energy 965.60825824 Eh
Virial Ratio 2.00483020
Dispersion correction -0.027431317 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.16781 12.35704 -0.81077
y 5.58668 -6.00152 -0.41484
z 1.08016 -1.87831 -0.79816
μ [Debye] 3.07810

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27233964 Eh
Final Single Point Energy -970.29977095
CPCM Dielectric -0.02883697 Eh
Nuclear Repulsion 1907.24827761 Eh
Dispersion correction -0.027431317 Eh

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