GENERAL INFO

Title: Methoprene_CONF151_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349538
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 1.408761
O1 C7 1.429946
O2 C20 1.444306
O2 C19 1.333560
O3 C19 1.214651
C4 C5 1.524845
C4 H23 1.094383
C4 H24 1.093168
C4 C6 1.524073
C5 H25 1.095504
C5 C7 1.535397
C5 H26 1.094267
C6 H27 1.096732
C6 C8 1.529066
C6 H28 1.094771
C7 C11 1.524087
C7 C10 1.527744
C8 H29 1.097320
C8 C9 1.537770
C8 C12 1.523521
C9 H31 1.094318
C9 H30 1.095694
C9 C13 1.489687
C10 H32 1.091287
C10 H33 1.090514
C10 H34 1.091685
C11 H36 1.090100
C11 H37 1.091895
C11 H35 1.090918
C12 H38 1.090699
C12 H39 1.092837
C12 H40 1.091445
C13 C15 1.337160
C13 H41 1.086552
C14 H42 1.090546
C14 H43 1.094707
C14 H44 1.094664
C15 H45 1.086554
C15 C16 1.460711
C16 C17 1.495481
C16 C18 1.351274
C17 H47 1.091358
C17 H46 1.082170
C17 H48 1.091373
C18 H49 1.084077
C18 C19 1.464383
C20 C21 1.516556
C20 C22 1.513174
C20 H50 1.092098
C21 H51 1.089679
C21 H53 1.090283
C21 H52 1.091211
C22 H54 1.090404
C22 H56 1.089577
C22 H55 1.091176

Solvation input

CPCM Dielectric -0.02829951Eh

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 -970.27545543 Eh
Nuclear Repulsion 1788.20718493 Eh
Electronic Energy -2758.48264036 Eh
One Electron Energy -4868.91298956 Eh
Two Electron Energy 2110.43034920 Eh
Potential Energy -1935.88912956 Eh
Kinetic Energy 965.61367414 Eh
Virial Ratio 2.00482779
Dispersion correction -0.023862365 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.43145 18.05635 -0.37511
y 10.06421 -10.35933 -0.29512
z 6.30996 -5.03032 1.27964
μ [Debye] 3.47146

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27545543 Eh
Final Single Point Energy -970.29931779
CPCM Dielectric -0.02829951 Eh
Nuclear Repulsion 1788.20718493 Eh
Dispersion correction -0.023862365 Eh

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