GENERAL INFO

Title: Methoprene_CONF190_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349527
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 1.408800
O1 C7 1.430033
O2 C20 1.444561
O2 C19 1.333740
O3 C19 1.214992
C4 H23 1.094310
C4 H24 1.093233
C4 C6 1.524119
C4 C5 1.524921
C5 H26 1.094241
C5 H25 1.095372
C5 C7 1.535473
C6 H27 1.096664
C6 C8 1.529333
C6 H28 1.094527
C7 C11 1.523876
C7 C10 1.527688
C8 H29 1.097289
C8 C9 1.539091
C8 C12 1.523279
C9 H30 1.095260
C9 H31 1.094211
C9 C13 1.489473
C10 H34 1.091391
C10 H32 1.090657
C10 H33 1.091913
C11 H36 1.090200
C11 H37 1.091708
C11 H35 1.090882
C12 H39 1.090727
C12 H40 1.092735
C12 H38 1.091363
C13 H41 1.086404
C13 C15 1.337218
C14 H44 1.090328
C14 H42 1.094447
C14 H43 1.094533
C15 H45 1.086519
C15 C16 1.460798
C16 C17 1.495233
C16 C18 1.351309
C17 H48 1.082115
C17 H46 1.091097
C17 H47 1.091466
C18 C19 1.464299
C18 H49 1.083897
C20 H50 1.092277
C20 C21 1.516465
C20 C22 1.513502
C21 H52 1.091125
C21 H51 1.089635
C21 H53 1.090289
C22 H54 1.090306
C22 H55 1.091099
C22 H56 1.089747

Solvation input

CPCM Dielectric -0.02825851Eh

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 -970.27511358 Eh
Nuclear Repulsion 1797.53876426 Eh
Electronic Energy -2767.81387785 Eh
One Electron Energy -4887.56819773 Eh
Two Electron Energy 2119.75431988 Eh
Potential Energy -1935.88781707 Eh
Kinetic Energy 965.61270348 Eh
Virial Ratio 2.00482845
Dispersion correction -0.023970741 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.96979 17.56423 -0.40556
y 10.21754 -10.51344 -0.29590
z 6.44748 -5.14276 1.30472
μ [Debye] 3.55337

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27511358 Eh
Final Single Point Energy -970.29908432
CPCM Dielectric -0.02825851 Eh
Nuclear Repulsion 1797.53876426 Eh
Dispersion correction -0.023970741 Eh

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