GENERAL INFO

Title: Methoprene_CONF173_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349532
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 1.408599
O1 C7 1.429748
O2 C20 1.444968
O2 C19 1.333667
O3 C19 1.215018
C4 C5 1.523910
C4 H23 1.094271
C4 H24 1.092714
C4 C6 1.524245
C5 H26 1.095456
C5 H25 1.094431
C5 C7 1.536493
C6 C8 1.528624
C6 H27 1.096757
C6 H28 1.095473
C7 C10 1.524012
C7 C11 1.527783
C8 H29 1.097328
C8 C12 1.523987
C8 C9 1.535402
C9 H30 1.096365
C9 H31 1.094380
C9 C13 1.489962
C10 H33 1.090840
C10 H34 1.090188
C10 H32 1.091704
C11 H36 1.091823
C11 H37 1.091268
C11 H35 1.090633
C12 H39 1.090071
C12 H40 1.092784
C12 H38 1.091488
C13 H41 1.086660
C13 C15 1.337579
C14 H44 1.094559
C14 H43 1.090271
C14 H42 1.094436
C15 H45 1.086479
C15 C16 1.461157
C16 C18 1.351644
C16 C17 1.495173
C17 H48 1.082127
C17 H47 1.091074
C17 H46 1.091444
C18 C19 1.465126
C18 H49 1.083905
C20 C21 1.513539
C20 H50 1.092250
C20 C22 1.516301
C21 H53 1.091207
C21 H51 1.089750
C21 H52 1.090249
C22 H56 1.091135
C22 H54 1.090244
C22 H55 1.089519

Solvation input

CPCM Dielectric -0.02862542Eh

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 -970.27587167 Eh
Nuclear Repulsion 1757.28772803 Eh
Electronic Energy -2727.56359970 Eh
One Electron Energy -4807.08511738 Eh
Two Electron Energy 2079.52151769 Eh
Potential Energy -1935.88183604 Eh
Kinetic Energy 965.60596437 Eh
Virial Ratio 2.00483625
Dispersion correction -0.023606287 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.97579 18.80607 -0.16972
y 8.19560 -8.36075 -0.16514
z 4.14364 -3.06035 1.08329
μ [Debye] 2.81853

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27587167 Eh
Final Single Point Energy -970.29947795
CPCM Dielectric -0.02862542 Eh
Nuclear Repulsion 1757.28772803 Eh
Dispersion correction -0.023606287 Eh

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