GENERAL INFO

Title: Methoprene_CONF409_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349451
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 1.408205
O1 C7 1.429473
O2 C19 1.333955
O2 C20 1.444557
O3 C19 1.214923
C4 C6 1.527099
C4 H24 1.092567
C4 C5 1.526001
C4 H23 1.093130
C5 H26 1.096311
C5 H25 1.093387
C5 C7 1.532547
C6 H28 1.095452
C6 C8 1.529759
C6 H27 1.095617
C7 C11 1.527820
C7 C10 1.527660
C8 H29 1.096274
C8 C12 1.522753
C8 C9 1.534584
C9 H31 1.096501
C9 C13 1.489579
C9 H30 1.094387
C10 H34 1.091019
C10 H33 1.091030
C10 H32 1.091280
C11 H35 1.090627
C11 H36 1.091251
C11 H37 1.091898
C12 H39 1.090877
C12 H40 1.093110
C12 H38 1.091379
C13 H41 1.086680
C13 C15 1.337436
C14 H43 1.094385
C14 H44 1.094468
C14 H42 1.090323
C15 C16 1.460670
C15 H45 1.086480
C16 C17 1.495229
C16 C18 1.351573
C17 H48 1.082105
C17 H46 1.091228
C17 H47 1.091297
C18 C19 1.464733
C18 H49 1.083961
C20 C22 1.513281
C20 H50 1.092267
C20 C21 1.516559
C21 H53 1.091131
C21 H51 1.090239
C21 H52 1.089632
C22 H56 1.089754
C22 H54 1.090294
C22 H55 1.091172

Solvation input

CPCM Dielectric -0.02829525Eh

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 -970.27452607 Eh
Nuclear Repulsion 1727.90301097 Eh
Electronic Energy -2698.17753704 Eh
One Electron Energy -4748.45299907 Eh
Two Electron Energy 2050.27546203 Eh
Potential Energy -1935.88274063 Eh
Kinetic Energy 965.60821457 Eh
Virial Ratio 2.00483251
Dispersion correction -0.023702681 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.20191 24.02596 -1.17595
y 7.03325 -7.09282 -0.05957
z -3.06186 2.83256 -0.22930
μ [Debye] 3.04907

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27452607 Eh
Final Single Point Energy -970.29822875
CPCM Dielectric -0.02829525 Eh
Nuclear Repulsion 1727.90301097 Eh
Dispersion correction -0.023702681 Eh

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