GENERAL INFO

Title: Methoprene_CONF100_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349552
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 1.408605
O1 C7 1.430225
O2 C19 1.334010
O2 C20 1.444903
O3 C19 1.214995
C4 H23 1.093845
C4 C5 1.523436
C4 C6 1.525788
C4 H24 1.092517
C5 H26 1.094022
C5 H25 1.095831
C5 C7 1.535463
C6 H27 1.095631
C6 H28 1.095783
C6 C8 1.530911
C7 C10 1.528495
C7 C11 1.524059
C8 C12 1.525913
C8 H29 1.096246
C8 C9 1.540416
C9 H31 1.094147
C9 C13 1.490168
C9 H30 1.096707
C10 H33 1.091075
C10 H32 1.091191
C10 H34 1.091852
C11 H37 1.091899
C11 H35 1.090807
C11 H36 1.089343
C12 H39 1.092726
C12 H38 1.091389
C12 H40 1.091264
C13 H41 1.086373
C13 C15 1.337478
C14 H42 1.094377
C14 H43 1.090371
C14 H44 1.094517
C15 H45 1.086398
C15 C16 1.459990
C16 C18 1.352026
C16 C17 1.495518
C17 H48 1.081955
C17 H46 1.090982
C17 H47 1.092682
C18 H49 1.083960
C18 C19 1.464318
C20 C21 1.516524
C20 C22 1.513305
C20 H50 1.092263
C21 H52 1.091135
C21 H51 1.089626
C21 H53 1.090254
C22 H55 1.091105
C22 H54 1.090294
C22 H56 1.089730

Solvation input

CPCM Dielectric -0.02945552Eh

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 -970.27260170 Eh
Nuclear Repulsion 1905.49790776 Eh
Electronic Energy -2875.77050946 Eh
One Electron Energy -5103.50290616 Eh
Two Electron Energy 2227.73239670 Eh
Potential Energy -1935.88016620 Eh
Kinetic Energy 965.60756449 Eh
Virial Ratio 2.00483119
Dispersion correction -0.028565230 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.57295 15.22471 -1.34824
y 5.47555 -6.00255 -0.52700
z 2.02795 -1.91111 0.11684
μ [Debye] 3.69141

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2726017 Eh
Final Single Point Energy -970.30116693
CPCM Dielectric -0.02945552 Eh
Nuclear Repulsion 1905.49790776 Eh
Dispersion correction -0.028565230 Eh

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