GENERAL INFO

Title: Methoprene_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349468
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 1.429247
O1 C14 1.407491
O2 C20 1.445016
O2 C19 1.333790
O3 C19 1.215665
C4 C6 1.533224
C4 C5 1.524529
C4 H24 1.093608
C4 H23 1.090424
C5 C7 1.533537
C5 H25 1.096132
C5 H26 1.094380
C6 H27 1.093879
C6 H28 1.096363
C6 C8 1.535208
C7 C11 1.527396
C7 C10 1.528341
C8 C9 1.543418
C8 H29 1.096339
C8 C12 1.523842
C9 C13 1.489177
C9 H30 1.094453
C9 H31 1.094285
C10 H34 1.092722
C10 H32 1.090678
C10 H33 1.091138
C11 H36 1.091086
C11 H37 1.091023
C11 H35 1.090639
C12 H40 1.091536
C12 H38 1.091099
C12 H39 1.092645
C13 C15 1.337671
C13 H41 1.086076
C14 H42 1.094351
C14 H43 1.094353
C14 H44 1.090182
C15 H45 1.086508
C15 C16 1.459613
C16 C17 1.495477
C16 C18 1.351584
C17 H46 1.092051
C17 H47 1.082877
C17 H48 1.090396
C18 C19 1.462984
C18 H49 1.084089
C20 C21 1.516532
C20 C22 1.513522
C20 H50 1.092082
C21 H52 1.091262
C21 H53 1.090369
C21 H51 1.090380
C22 H55 1.091123
C22 H54 1.090352
C22 H56 1.089746

Solvation input

CPCM Dielectric -0.02856409Eh

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 -970.27123732 Eh
Nuclear Repulsion 1997.73380103 Eh
Electronic Energy -2968.00503836 Eh
One Electron Energy -5289.34680080 Eh
Two Electron Energy 2321.34176244 Eh
Potential Energy -1935.87749009 Eh
Kinetic Energy 965.60625277 Eh
Virial Ratio 2.00483115
Dispersion correction -0.031919641 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.12660 11.35013 -0.77647
y 8.68017 -8.30855 0.37161
z 6.99324 -5.94946 1.04378
μ [Debye] 3.43892

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27123732 Eh
Final Single Point Energy -970.30315697
CPCM Dielectric -0.02856409 Eh
Nuclear Repulsion 1997.73380103 Eh
Dispersion correction -0.031919641 Eh

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