GENERAL INFO

Title: Methoprene_CONF212_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349514
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 1.429833
O1 C14 1.408300
O2 C20 1.445120
O2 C19 1.333213
O3 C19 1.214793
C4 H23 1.093117
C4 C6 1.524554
C4 H24 1.093073
C4 C5 1.523309
C5 H26 1.094414
C5 H25 1.095248
C5 C7 1.536188
C6 C8 1.531708
C6 H27 1.095178
C6 H28 1.095085
C7 C11 1.524616
C7 C10 1.527492
C8 C12 1.524157
C8 H29 1.096066
C8 C9 1.537408
C9 H31 1.092991
C9 H30 1.095514
C9 C13 1.489232
C10 H34 1.090946
C10 H33 1.091584
C10 H32 1.090251
C11 H36 1.090323
C11 H37 1.091699
C11 H35 1.090585
C12 H40 1.091388
C12 H39 1.091553
C12 H38 1.091430
C13 C15 1.337859
C13 H41 1.086375
C14 H42 1.094413
C14 H43 1.089842
C14 H44 1.094092
C15 C16 1.461005
C15 H45 1.086691
C16 C18 1.351536
C16 C17 1.494823
C17 H47 1.081865
C17 H46 1.091230
C17 H48 1.091341
C18 C19 1.464568
C18 H49 1.083787
C20 C22 1.516305
C20 H50 1.092561
C20 C21 1.513868
C21 H51 1.090160
C21 H52 1.091087
C21 H53 1.089842
C22 H55 1.090189
C22 H54 1.090904
C22 H56 1.089176

Solvation input

CPCM Dielectric -0.02850592Eh

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 -970.27493341 Eh
Nuclear Repulsion 1835.32511916 Eh
Electronic Energy -2805.60005257 Eh
One Electron Energy -4963.19813940 Eh
Two Electron Energy 2157.59808684 Eh
Potential Energy -1935.89275618 Eh
Kinetic Energy 965.61782277 Eh
Virial Ratio 2.00482293
Dispersion correction -0.025250613 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.34072 15.39789 -0.94282
y 8.49949 -8.31401 0.18548
z 1.64115 -1.78104 -0.13988
μ [Debye] 2.46814

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27493341 Eh
Final Single Point Energy -970.30018402
CPCM Dielectric -0.02850592 Eh
Nuclear Repulsion 1835.32511916 Eh
Dispersion correction -0.025250613 Eh

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