GENERAL INFO

Title: Methoprene_CONF74_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349388
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 1.429461
O1 C14 1.408084
O2 C20 1.445067
O2 C19 1.333714
O3 C19 1.215035
C4 C5 1.523518
C4 H24 1.093245
C4 H23 1.091787
C4 C6 1.530935
C5 C7 1.531330
C5 H26 1.096186
C5 H25 1.094632
C6 H27 1.094088
C6 H28 1.096136
C6 C8 1.535597
C7 C10 1.527112
C7 C11 1.529663
C8 C9 1.543468
C8 H29 1.096287
C8 C12 1.523657
C9 C13 1.489174
C9 H30 1.094066
C9 H31 1.094070
C10 H32 1.091441
C10 H34 1.090533
C10 H33 1.090901
C11 H37 1.091523
C11 H36 1.092057
C11 H35 1.091285
C12 H39 1.091470
C12 H40 1.091126
C12 H38 1.092576
C13 C15 1.337597
C13 H41 1.085991
C14 H44 1.094289
C14 H43 1.090285
C14 H42 1.094457
C15 H45 1.086527
C15 C16 1.459886
C16 C17 1.495450
C16 C18 1.351569
C17 H48 1.092679
C17 H47 1.090114
C17 H46 1.082319
C18 C19 1.464238
C18 H49 1.084091
C20 C21 1.516231
C20 H50 1.092120
C20 C22 1.513361
C21 H51 1.091303
C21 H53 1.089671
C21 H52 1.090366
C22 H54 1.090240
C22 H56 1.089796
C22 H55 1.091130

Solvation input

CPCM Dielectric -0.02745245Eh

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 -970.27034059 Eh
Nuclear Repulsion 1966.13989272 Eh
Electronic Energy -2936.41023331 Eh
One Electron Energy -5224.82250953 Eh
Two Electron Energy 2288.41227621 Eh
Potential Energy -1935.88316132 Eh
Kinetic Energy 965.61282073 Eh
Virial Ratio 2.00482338
Dispersion correction -0.030858544 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.50685 10.17821 -0.32864
y 8.34367 -8.29585 0.04782
z 3.96001 -3.53196 0.42804
μ [Debye] 1.37707

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27034059 Eh
Final Single Point Energy -970.30119913
CPCM Dielectric -0.02745245 Eh
Nuclear Repulsion 1966.13989272 Eh
Dispersion correction -0.030858544 Eh

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