GENERAL INFO

Title: Methoprene_CONF303_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349481
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 1.429185
O1 C14 1.408340
O2 C20 1.444464
O2 C19 1.333815
O3 C19 1.214871
C4 H24 1.093767
C4 C6 1.523849
C4 H23 1.092913
C4 C5 1.524688
C5 C7 1.532405
C5 H26 1.095828
C5 H25 1.094150
C6 H28 1.096472
C6 H27 1.095248
C6 C8 1.528576
C7 C11 1.528255
C7 C10 1.528176
C8 H29 1.095833
C8 C9 1.539898
C8 C12 1.525029
C9 H31 1.095616
C9 H30 1.092001
C9 C13 1.490553
C10 H33 1.091198
C10 H32 1.091013
C10 H34 1.091015
C11 H36 1.090717
C11 H37 1.091193
C11 H35 1.091813
C12 H40 1.091925
C12 H39 1.091336
C12 H38 1.091539
C13 H41 1.085621
C13 C15 1.337621
C14 H43 1.094509
C14 H44 1.090407
C14 H42 1.094330
C15 C16 1.460196
C15 H45 1.086772
C16 C18 1.351191
C16 C17 1.494954
C17 H47 1.082013
C17 H48 1.091469
C17 H46 1.091202
C18 C19 1.463981
C18 H49 1.083993
C20 H50 1.092271
C20 C22 1.513354
C20 C21 1.516356
C21 H51 1.090295
C21 H52 1.089523
C21 H53 1.091088
C22 H55 1.089723
C22 H56 1.090276
C22 H54 1.091195

Solvation input

CPCM Dielectric -0.02799739Eh

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 -970.27441219 Eh
Nuclear Repulsion 1829.04739368 Eh
Electronic Energy -2799.32180587 Eh
One Electron Energy -4950.78751638 Eh
Two Electron Energy 2151.46571051 Eh
Potential Energy -1935.89026725 Eh
Kinetic Energy 965.61585506 Eh
Virial Ratio 2.00482444
Dispersion correction -0.024781513 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.70982 12.45783 -0.25199
y 9.27919 -8.49175 0.78744
z -0.31227 -0.32025 -0.63252
μ [Debye] 2.64596

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27441219 Eh
Final Single Point Energy -970.2991937
CPCM Dielectric -0.02799739 Eh
Nuclear Repulsion 1829.04739368 Eh
Dispersion correction -0.024781513 Eh

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