GENERAL INFO

Title: Methoprene_CONF196_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349522
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 1.408964
O1 C7 1.430118
O2 C20 1.445199
O2 C19 1.333654
O3 C19 1.215072
C4 H23 1.094399
C4 H24 1.093314
C4 C6 1.524297
C4 C5 1.524918
C5 H26 1.094303
C5 H25 1.095461
C5 C7 1.535370
C6 H27 1.096626
C6 C8 1.529364
C6 H28 1.094524
C7 C11 1.523896
C7 C10 1.527802
C8 H29 1.097253
C8 C9 1.539596
C8 C12 1.523352
C9 H30 1.095110
C9 H31 1.094148
C9 C13 1.489515
C10 H32 1.091214
C10 H33 1.090469
C10 H34 1.091707
C11 H37 1.090122
C11 H35 1.091746
C11 H36 1.090936
C12 H38 1.090805
C12 H39 1.092775
C12 H40 1.091369
C13 H41 1.086397
C13 C15 1.337277
C14 H43 1.090503
C14 H44 1.094635
C14 H42 1.094624
C15 H45 1.086549
C15 C16 1.460877
C16 C17 1.495257
C16 C18 1.351326
C17 H47 1.082279
C17 H48 1.091241
C17 H46 1.091441
C18 C19 1.464465
C18 H49 1.084087
C20 H50 1.092175
C20 C21 1.516468
C20 C22 1.513473
C21 H53 1.091164
C21 H52 1.089671
C21 H51 1.090316
C22 H55 1.090299
C22 H56 1.091070
C22 H54 1.089673

Solvation input

CPCM Dielectric -0.02828445Eh

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 -970.27506609 Eh
Nuclear Repulsion 1799.06695673 Eh
Electronic Energy -2769.34202281 Eh
One Electron Energy -4890.61681204 Eh
Two Electron Energy 2121.27478923 Eh
Potential Energy -1935.88309317 Eh
Kinetic Energy 965.60802708 Eh
Virial Ratio 2.00483326
Dispersion correction -0.023989106 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.92142 17.50481 -0.41661
y 10.32781 -10.61175 -0.28394
z 6.45306 -5.14208 1.31098
μ [Debye] 3.57018

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27506609 Eh
Final Single Point Energy -970.29905519
CPCM Dielectric -0.02828445 Eh
Nuclear Repulsion 1799.06695673 Eh
Dispersion correction -0.023989106 Eh

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