GENERAL INFO

Title: Methoprene_CONF595_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349411
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 1.433756
O1 C14 1.409174
O2 C19 1.333181
O2 C20 1.445128
O3 C19 1.214689
C4 H23 1.093074
C4 C6 1.524827
C4 H24 1.092122
C4 C5 1.525664
C5 C7 1.535471
C5 H25 1.094760
C5 H26 1.095950
C6 C8 1.531664
C6 H27 1.094913
C6 H28 1.094882
C7 C11 1.527908
C7 C10 1.524464
C8 C12 1.524271
C8 H29 1.095859
C8 C9 1.538482
C9 H31 1.093145
C9 H30 1.095314
C9 C13 1.489369
C10 H33 1.088743
C10 H34 1.091437
C10 H32 1.092265
C11 H36 1.091638
C11 H37 1.091040
C11 H35 1.089481
C12 H38 1.091458
C12 H40 1.091592
C12 H39 1.091422
C13 C15 1.337620
C13 H41 1.086494
C14 H44 1.090322
C14 H43 1.094101
C14 H42 1.094229
C15 C16 1.460481
C15 H45 1.086632
C16 C18 1.351338
C16 C17 1.494889
C17 H48 1.081888
C17 H47 1.091493
C17 H46 1.090874
C18 C19 1.464873
C18 H49 1.084115
C20 C22 1.516748
C20 H50 1.092449
C20 C21 1.513675
C21 H53 1.091113
C21 H51 1.089665
C21 H52 1.090162
C22 H56 1.090184
C22 H55 1.091028
C22 H54 1.089526

Solvation input

CPCM Dielectric -0.02947869Eh

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 -970.27341982 Eh
Nuclear Repulsion 1852.24415110 Eh
Electronic Energy -2822.51757092 Eh
One Electron Energy -4997.07474666 Eh
Two Electron Energy 2174.55717574 Eh
Potential Energy -1935.88774461 Eh
Kinetic Energy 965.61432479 Eh
Virial Ratio 2.00482501
Dispersion correction -0.025634165 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.57676 16.82518 -1.75158
y 6.88245 -7.06592 -0.18347
z 4.13412 -3.56383 0.57029
μ [Debye] 4.70537

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27341982 Eh
Final Single Point Energy -970.29905398
CPCM Dielectric -0.02947869 Eh
Nuclear Repulsion 1852.2441511 Eh
Dispersion correction -0.025634165 Eh

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