GENERAL INFO

Title: Methoprene_CONF584_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349412
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 1.408677
O1 C7 1.429757
O2 C20 1.444632
O2 C19 1.333801
O3 C19 1.214682
C4 C6 1.524535
C4 H23 1.092708
C4 C5 1.523988
C4 H24 1.094128
C5 H26 1.094411
C5 H25 1.095319
C5 C7 1.536047
C6 H28 1.096432
C6 H27 1.095241
C6 C8 1.530624
C7 C10 1.527791
C7 C11 1.524135
C8 C12 1.524100
C8 C9 1.538996
C8 H29 1.096632
C9 H30 1.096030
C9 H31 1.091753
C9 C13 1.491540
C10 H32 1.091166
C10 H34 1.091781
C10 H33 1.090578
C11 H37 1.091725
C11 H35 1.090807
C11 H36 1.090072
C12 H40 1.090838
C12 H38 1.091272
C12 H39 1.092797
C13 C15 1.337652
C13 H41 1.085410
C14 H44 1.090247
C14 H43 1.094432
C14 H42 1.094508
C15 C16 1.460213
C15 H45 1.086761
C16 C18 1.351325
C16 C17 1.494824
C17 H48 1.091305
C17 H46 1.082238
C17 H47 1.091300
C18 C19 1.464216
C18 H49 1.083798
C20 C21 1.516106
C20 C22 1.513165
C20 H50 1.092174
C21 H52 1.091139
C21 H53 1.090244
C21 H51 1.089606
C22 H56 1.091127
C22 H55 1.090283
C22 H54 1.089704

Solvation input

CPCM Dielectric -0.02872324Eh

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 -970.27474074 Eh
Nuclear Repulsion 1756.29107131 Eh
Electronic Energy -2726.56581205 Eh
One Electron Energy -4805.13944242 Eh
Two Electron Energy 2078.57363036 Eh
Potential Energy -1935.88913134 Eh
Kinetic Energy 965.61439059 Eh
Virial Ratio 2.00482631
Dispersion correction -0.023506552 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.06379 21.45044 -1.61334
y 11.10190 -10.62076 0.48114
z -0.83267 1.08498 0.25231
μ [Debye] 4.32706

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27474074 Eh
Final Single Point Energy -970.29824729
CPCM Dielectric -0.02872324 Eh
Nuclear Repulsion 1756.29107131 Eh
Dispersion correction -0.023506552 Eh

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