GENERAL INFO

Title: Methoprene_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349506
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 1.407914
O1 C7 1.431132
O2 C19 1.333709
O2 C20 1.445751
O3 C19 1.215755
C4 H23 1.090498
C4 H24 1.093742
C4 C5 1.526200
C4 C6 1.525701
C5 C7 1.532166
C5 H25 1.095868
C5 H26 1.093518
C6 H28 1.096397
C6 H27 1.094985
C6 C8 1.533991
C7 C10 1.527179
C7 C11 1.527074
C8 H29 1.096718
C8 C9 1.540297
C8 C12 1.524471
C9 H30 1.095954
C9 C13 1.488985
C9 H31 1.094330
C10 H33 1.091168
C10 H34 1.091865
C10 H32 1.090548
C11 H35 1.091291
C11 H37 1.091107
C11 H36 1.090936
C12 H38 1.090967
C12 H39 1.092648
C12 H40 1.091571
C13 H41 1.086156
C13 C15 1.338337
C14 H44 1.094626
C14 H43 1.090346
C14 H42 1.094199
C15 H45 1.086429
C15 C16 1.460500
C16 C17 1.495557
C16 C18 1.352363
C17 H46 1.082393
C17 H47 1.090668
C17 H48 1.092214
C18 C19 1.464130
C18 H49 1.084050
C20 C21 1.513271
C20 H50 1.092120
C20 C22 1.516037
C21 H53 1.089790
C21 H51 1.090204
C21 H52 1.091115
C22 H56 1.089610
C22 H54 1.091158
C22 H55 1.090291

Solvation input

CPCM Dielectric -0.02790095Eh

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 -970.27361890 Eh
Nuclear Repulsion 1912.45958180 Eh
Electronic Energy -2882.73320070 Eh
One Electron Energy -5118.61792780 Eh
Two Electron Energy 2235.88472710 Eh
Potential Energy -1935.87647099 Eh
Kinetic Energy 965.60285210 Eh
Virial Ratio 2.00483715
Dispersion correction -0.027827554 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.00461 13.99538 -1.00922
y 5.71404 -5.66879 0.04525
z 1.61035 -1.31853 0.29181
μ [Debye] 2.67280

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2736189 Eh
Final Single Point Energy -970.30144645
CPCM Dielectric -0.02790095 Eh
Nuclear Repulsion 1912.4595818 Eh
Dispersion correction -0.027827554 Eh

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