GENERAL INFO

Title: Methoprene_CONF195_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349523
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 1.429761
O1 C14 1.408809
O2 C20 1.444385
O2 C19 1.333662
O3 C19 1.215159
C4 H24 1.094280
C4 C6 1.524414
C4 H23 1.093386
C4 C5 1.524616
C5 H25 1.094290
C5 C7 1.535307
C5 H26 1.095349
C6 H28 1.096409
C6 H27 1.095151
C6 C8 1.529668
C7 C10 1.523585
C7 C11 1.527960
C8 H29 1.097201
C8 C12 1.523732
C8 C9 1.537545
C9 H31 1.094964
C9 H30 1.094261
C9 C13 1.489720
C10 H33 1.090864
C10 H32 1.091744
C10 H34 1.090055
C11 H37 1.091955
C11 H36 1.090532
C11 H35 1.091263
C12 H38 1.091206
C12 H39 1.092885
C12 H40 1.091117
C13 H41 1.086446
C13 C15 1.337587
C14 H44 1.094470
C14 H43 1.090312
C14 H42 1.094446
C15 H45 1.086556
C15 C16 1.461150
C16 C18 1.351544
C16 C17 1.495177
C17 H47 1.091333
C17 H46 1.082150
C17 H48 1.091247
C18 H49 1.083940
C18 C19 1.464948
C20 C21 1.513443
C20 C22 1.516188
C20 H50 1.092250
C21 H52 1.091116
C21 H53 1.089787
C21 H51 1.090302
C22 H56 1.090276
C22 H54 1.089640
C22 H55 1.091063

Solvation input

CPCM Dielectric -0.02888160Eh

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 -970.27565673 Eh
Nuclear Repulsion 1727.92688524 Eh
Electronic Energy -2698.20254198 Eh
One Electron Energy -4748.32418926 Eh
Two Electron Energy 2050.12164729 Eh
Potential Energy -1935.88277075 Eh
Kinetic Energy 965.60711402 Eh
Virial Ratio 2.00483483
Dispersion correction -0.023507900 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.36218 24.20296 -1.15922
y 4.75831 -4.81596 -0.05765
z 5.80163 -4.37255 1.42908
μ [Debye] 4.67951

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27565673 Eh
Final Single Point Energy -970.29916463
CPCM Dielectric -0.0288816 Eh
Nuclear Repulsion 1727.92688524 Eh
Dispersion correction -0.023507900 Eh

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