GENERAL INFO

Title: Methoprene_CONF499_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349431
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 1.408144
O1 C7 1.429004
O2 C20 1.444085
O2 C19 1.333874
O3 C19 1.214899
C4 H23 1.092677
C4 C6 1.525589
C4 H24 1.093358
C4 C5 1.525442
C5 H26 1.094165
C5 H25 1.096089
C5 C7 1.532506
C6 C8 1.531317
C6 H27 1.095469
C6 H28 1.095319
C7 C10 1.528556
C7 C11 1.527697
C8 C12 1.524334
C8 H29 1.096300
C8 C9 1.537247
C9 H30 1.093409
C9 C13 1.489775
C9 H31 1.096016
C10 H33 1.091859
C10 H32 1.091154
C10 H34 1.090719
C11 H37 1.091156
C11 H35 1.090884
C11 H36 1.090839
C12 H40 1.091872
C12 H39 1.091616
C12 H38 1.090986
C13 C15 1.337349
C13 H41 1.086577
C14 H44 1.094345
C14 H42 1.090549
C14 H43 1.094568
C15 H45 1.086621
C15 C16 1.460665
C16 C17 1.495331
C16 C18 1.351320
C17 H47 1.082274
C17 H46 1.091211
C17 H48 1.091499
C18 H49 1.083922
C18 C19 1.464534
C20 H50 1.092223
C20 C21 1.516179
C20 C22 1.513257
C21 H51 1.090341
C21 H52 1.089695
C21 H53 1.091133
C22 H56 1.091173
C22 H54 1.089739
C22 H55 1.090335

Solvation input

CPCM Dielectric -0.02817358Eh

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 -970.27412534 Eh
Nuclear Repulsion 1737.72565775 Eh
Electronic Energy -2707.99978309 Eh
One Electron Energy -4768.24584199 Eh
Two Electron Energy 2060.24605890 Eh
Potential Energy -1935.88268189 Eh
Kinetic Energy 965.60855655 Eh
Virial Ratio 2.00483174
Dispersion correction -0.023525297 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.51213 20.54336 -0.96878
y 15.25984 -13.82408 1.43575
z 1.46117 -1.90528 -0.44412
μ [Debye] 4.54488

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27412534 Eh
Final Single Point Energy -970.29765064
CPCM Dielectric -0.02817358 Eh
Nuclear Repulsion 1737.72565775 Eh
Dispersion correction -0.023525297 Eh

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