GENERAL INFO

Title: Methoprene_CONF532_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349422
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 C7 1.429998
O1 C14 1.408508
O2 C20 1.444447
O2 C19 1.334128
O3 C19 1.215037
C4 C5 1.524117
C4 H23 1.094539
C4 C6 1.525070
C4 H24 1.092881
C5 H25 1.095351
C5 H26 1.094500
C5 C7 1.535861
C6 H28 1.095806
C6 C8 1.528323
C6 H27 1.096196
C7 C10 1.528092
C7 C11 1.524089
C8 H29 1.095932
C8 C12 1.525326
C8 C9 1.538298
C9 C13 1.490725
C9 H30 1.093174
C9 H31 1.096009
C10 H32 1.090677
C10 H33 1.091839
C10 H34 1.091281
C11 H37 1.090121
C11 H35 1.091735
C11 H36 1.090818
C12 H39 1.091805
C12 H38 1.092130
C12 H40 1.090197
C13 C15 1.337715
C13 H41 1.085572
C14 H44 1.094622
C14 H42 1.090209
C14 H43 1.094446
C15 H45 1.086647
C15 C16 1.460901
C16 C17 1.495122
C16 C18 1.351535
C17 H48 1.082023
C17 H46 1.091073
C17 H47 1.091557
C18 C19 1.464755
C18 H49 1.083879
C20 H50 1.092250
C20 C22 1.513419
C20 C21 1.516539
C21 H53 1.089486
C21 H51 1.091125
C21 H52 1.090207
C22 H54 1.089750
C22 H55 1.090255
C22 H56 1.091149

Solvation input

CPCM Dielectric -0.02875760Eh

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 -970.27481130 Eh
Nuclear Repulsion 1761.01996481 Eh
Electronic Energy -2731.29477611 Eh
One Electron Energy -4814.54212303 Eh
Two Electron Energy 2083.24734692 Eh
Potential Energy -1935.88213546 Eh
Kinetic Energy 965.60732416 Eh
Virial Ratio 2.00483373
Dispersion correction -0.023885019 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.62494 17.56890 -0.05603
y 9.91823 -9.61570 0.30253
z -1.12083 0.15162 -0.96921
μ [Debye] 2.58468

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2748113 Eh
Final Single Point Energy -970.29869631
CPCM Dielectric -0.0287576 Eh
Nuclear Repulsion 1761.01996481 Eh
Dispersion correction -0.023885019 Eh

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