GENERAL INFO

Title: Methoprene_CONF339_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349469
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 1.408189
O1 C7 1.429329
O2 C20 1.444028
O2 C19 1.334001
O3 C19 1.214867
C4 C5 1.525569
C4 H23 1.093773
C4 H24 1.093132
C4 C6 1.524414
C5 C7 1.532187
C5 H26 1.093852
C5 H25 1.096237
C6 H27 1.096772
C6 C8 1.528736
C6 H28 1.094290
C7 C11 1.527405
C7 C10 1.527758
C8 H29 1.097213
C8 C9 1.540207
C8 C12 1.523303
C9 H31 1.094277
C9 H30 1.094952
C9 C13 1.489521
C10 H33 1.091001
C10 H32 1.090606
C10 H34 1.091862
C11 H37 1.091051
C11 H36 1.090711
C11 H35 1.090831
C12 H38 1.090705
C12 H39 1.092809
C12 H40 1.091442
C13 C15 1.337168
C13 H41 1.086323
C14 H42 1.094423
C14 H44 1.094639
C14 H43 1.090648
C15 H45 1.086598
C15 C16 1.460319
C16 C17 1.495348
C16 C18 1.351184
C17 H46 1.091184
C17 H48 1.082441
C17 H47 1.091574
C18 C19 1.464433
C18 H49 1.084131
C20 H50 1.092227
C20 C21 1.516579
C20 C22 1.513143
C21 H53 1.090275
C21 H51 1.089812
C21 H52 1.091272
C22 H55 1.091203
C22 H56 1.089589
C22 H54 1.090405

Solvation input

CPCM Dielectric -0.02806799Eh

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 -970.27442753 Eh
Nuclear Repulsion 1786.99490785 Eh
Electronic Energy -2757.26933539 Eh
One Electron Energy -4867.03925395 Eh
Two Electron Energy 2109.76991856 Eh
Potential Energy -1935.88863291 Eh
Kinetic Energy 965.61420537 Eh
Virial Ratio 2.00482617
Dispersion correction -0.023492246 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.91600 19.53213 -1.38387
y 13.24329 -12.77560 0.46769
z 5.93955 -4.82315 1.11640
μ [Debye] 4.67316

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27442753 Eh
Final Single Point Energy -970.29791978
CPCM Dielectric -0.02806799 Eh
Nuclear Repulsion 1786.99490785 Eh
Dispersion correction -0.023492246 Eh

Report data Creative Commons License
This HTML file Creative Commons License