GENERAL INFO

Title: Methoprene_CONF406_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349452
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 1.408556
O1 C7 1.429203
O2 C20 1.444221
O2 C19 1.333653
O3 C19 1.215103
C4 H23 1.092554
C4 C6 1.527597
C4 H24 1.093282
C4 C5 1.525139
C5 H26 1.093519
C5 H25 1.096273
C5 C7 1.532721
C6 H27 1.095156
C6 H28 1.095591
C6 C8 1.530381
C7 C10 1.527937
C7 C11 1.527313
C8 H29 1.096145
C8 C12 1.523853
C8 C9 1.534524
C9 C13 1.489662
C9 H31 1.095694
C9 H30 1.094611
C10 H34 1.090635
C10 H32 1.091142
C10 H33 1.091858
C11 H36 1.090990
C11 H37 1.091317
C11 H35 1.091118
C12 H39 1.091064
C12 H40 1.091322
C12 H38 1.092830
C13 C15 1.337467
C13 H41 1.086653
C14 H44 1.094207
C14 H42 1.090281
C14 H43 1.094407
C15 H45 1.086511
C15 C16 1.460849
C16 C17 1.495263
C16 C18 1.351604
C17 H46 1.091414
C17 H47 1.082133
C17 H48 1.091255
C18 C19 1.464659
C18 H49 1.083947
C20 C22 1.513551
C20 H50 1.092289
C20 C21 1.516291
C21 H51 1.091070
C21 H53 1.089557
C21 H52 1.090261
C22 H55 1.091144
C22 H56 1.089713
C22 H54 1.090220

Solvation input

CPCM Dielectric -0.02863059Eh

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 -970.27440368 Eh
Nuclear Repulsion 1749.26282142 Eh
Electronic Energy -2719.53722511 Eh
One Electron Energy -4791.02356278 Eh
Two Electron Energy 2071.48633767 Eh
Potential Energy -1935.88265330 Eh
Kinetic Energy 965.60824962 Eh
Virial Ratio 2.00483235
Dispersion correction -0.024015058 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.27345 19.74432 -0.52913
y 10.45468 -9.54793 0.90675
z 2.58611 -1.95331 0.63279
μ [Debye] 3.11575

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27440368 Eh
Final Single Point Energy -970.29841874
CPCM Dielectric -0.02863059 Eh
Nuclear Repulsion 1749.26282142 Eh
Dispersion correction -0.024015058 Eh

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