GENERAL INFO

Title: Methoprene_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349409
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 1.408828
O1 C7 1.430961
O2 C19 1.333968
O2 C20 1.444627
O3 C19 1.215651
C4 H23 1.091745
C4 C5 1.523556
C4 H24 1.093762
C4 C6 1.526426
C5 H25 1.095384
C5 H26 1.094487
C5 C7 1.535650
C6 H28 1.096429
C6 H27 1.095071
C6 C8 1.535105
C7 C11 1.524428
C7 C10 1.527819
C8 C12 1.524321
C8 H29 1.096559
C8 C9 1.539657
C9 H30 1.095641
C9 C13 1.487605
C9 H31 1.094310
C10 H33 1.091459
C10 H34 1.091245
C10 H32 1.090347
C11 H37 1.091870
C11 H35 1.090801
C11 H36 1.090166
C12 H38 1.091086
C12 H39 1.092673
C12 H40 1.091561
C13 H41 1.086132
C13 C15 1.337946
C14 H42 1.090163
C14 H44 1.094563
C14 H43 1.094297
C15 C16 1.459292
C15 H45 1.086462
C16 C18 1.351989
C16 C17 1.495376
C17 H46 1.092859
C17 H48 1.090519
C17 H47 1.082157
C18 H49 1.083992
C18 C19 1.463212
C20 C21 1.516831
C20 H50 1.092145
C20 C22 1.512998
C21 H51 1.090252
C21 H53 1.091173
C21 H52 1.089676
C22 H55 1.091107
C22 H54 1.090313
C22 H56 1.089538

Solvation input

CPCM Dielectric -0.02771596Eh

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 -970.27416667 Eh
Nuclear Repulsion 1921.85508065 Eh
Electronic Energy -2892.12924733 Eh
One Electron Energy -5136.63044109 Eh
Two Electron Energy 2244.50119377 Eh
Potential Energy -1935.88757329 Eh
Kinetic Energy 965.61340661 Eh
Virial Ratio 2.00482674
Dispersion correction -0.028627997 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.82316 14.78414 -1.03902
y 7.22770 -7.60822 -0.38052
z 7.43466 -5.97148 1.46318
μ [Debye] 4.66283

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27416667 Eh
Final Single Point Energy -970.30279467
CPCM Dielectric -0.02771596 Eh
Nuclear Repulsion 1921.85508065 Eh
Dispersion correction -0.028627997 Eh

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