GENERAL INFO

Title: Methoprene_CONF392_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349454
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 1.408334
O1 C7 1.429829
O2 C20 1.444282
O2 C19 1.333946
O3 C19 1.215175
C4 H24 1.093346
C4 H23 1.092567
C4 C6 1.526580
C4 C5 1.525820
C5 H26 1.093344
C5 H25 1.096311
C5 C7 1.533220
C6 H27 1.095209
C6 H28 1.095605
C6 C8 1.530493
C7 C10 1.527920
C7 C11 1.527515
C8 H29 1.096186
C8 C12 1.524076
C8 C9 1.536493
C9 H31 1.095149
C9 C13 1.489732
C9 H30 1.094565
C10 H33 1.091836
C10 H32 1.091271
C10 H34 1.090707
C11 H37 1.091319
C11 H35 1.091087
C11 H36 1.091009
C12 H40 1.091369
C12 H38 1.093050
C12 H39 1.090829
C13 C15 1.337614
C13 H41 1.086515
C14 H42 1.094336
C14 H43 1.090329
C14 H44 1.094551
C15 H45 1.086513
C15 C16 1.460619
C16 C17 1.495113
C16 C18 1.351595
C17 H48 1.082179
C17 H46 1.091355
C17 H47 1.091284
C18 C19 1.464691
C18 H49 1.083962
C20 C21 1.513485
C20 C22 1.516333
C20 H50 1.092223
C21 H51 1.091157
C21 H52 1.089778
C21 H53 1.090253
C22 H56 1.090300
C22 H54 1.089582
C22 H55 1.091125

Solvation input

CPCM Dielectric -0.02847789Eh

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 -970.27429340 Eh
Nuclear Repulsion 1744.75529061 Eh
Electronic Energy -2715.02958401 Eh
One Electron Energy -4782.05451231 Eh
Two Electron Energy 2067.02492830 Eh
Potential Energy -1935.87814178 Eh
Kinetic Energy 965.60384839 Eh
Virial Ratio 2.00483681
Dispersion correction -0.023929350 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.35803 21.63896 -0.71907
y 6.87267 -6.09511 0.77756
z 1.29318 -0.80407 0.48911
μ [Debye] 2.96518

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2742934 Eh
Final Single Point Energy -970.29822275
CPCM Dielectric -0.02847789 Eh
Nuclear Repulsion 1744.75529061 Eh
Dispersion correction -0.023929350 Eh

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