GENERAL INFO

Title: Methoprene_CONF111_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349545
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 1.408771
O1 C7 1.430909
O2 C19 1.334441
O2 C20 1.444718
O3 C19 1.215501
C4 H23 1.092480
C4 C5 1.524197
C4 C6 1.526392
C4 H24 1.091247
C5 H26 1.095466
C5 H25 1.094597
C5 C7 1.535235
C6 H27 1.095706
C6 C8 1.535437
C6 H28 1.094848
C7 C10 1.524808
C7 C11 1.527873
C8 H29 1.094732
C8 C9 1.541164
C8 C12 1.524733
C9 C13 1.489716
C9 H31 1.096429
C9 H30 1.093013
C10 H33 1.091673
C10 H34 1.090782
C10 H32 1.090117
C11 H37 1.091728
C11 H35 1.091130
C11 H36 1.090664
C12 H38 1.091034
C12 H40 1.091694
C12 H39 1.091409
C13 C15 1.338374
C13 H41 1.085563
C14 H44 1.094443
C14 H42 1.094455
C14 H43 1.090385
C15 H45 1.086475
C15 C16 1.459305
C16 C17 1.495570
C16 C18 1.351800
C17 H46 1.082178
C17 H48 1.090306
C17 H47 1.092888
C18 C19 1.463833
C18 H49 1.083975
C20 H50 1.092023
C20 C22 1.513069
C20 C21 1.516366
C21 H51 1.091117
C21 H53 1.089697
C21 H52 1.090137
C22 H56 1.090176
C22 H55 1.089703
C22 H54 1.090973

Solvation input

CPCM Dielectric -0.02809855Eh

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 -970.27263114 Eh
Nuclear Repulsion 1916.40932320 Eh
Electronic Energy -2886.68195434 Eh
One Electron Energy -5125.79514337 Eh
Two Electron Energy 2239.11318903 Eh
Potential Energy -1935.88393721 Eh
Kinetic Energy 965.61130607 Eh
Virial Ratio 2.00482733
Dispersion correction -0.028765125 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.23243 14.19463 -1.03780
y 4.84222 -5.52943 -0.68721
z -3.14829 1.73030 -1.41798
μ [Debye] 4.79584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27263114 Eh
Final Single Point Energy -970.30139627
CPCM Dielectric -0.02809855 Eh
Nuclear Repulsion 1916.4093232 Eh
Dispersion correction -0.028765125 Eh

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