Title: cinmethylin_CONF196_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/266727
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C18H26O2
Calculation type: Single point
Method:

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 C3 1.432058
O1 C4 1.429150
O2 C5 1.414539
O2 C13 1.407896
C3 C6 1.539923
C3 C7 1.536381
C3 C9 1.521237
C4 C5 1.545041
C4 C8 1.540277
C4 C10 1.506319
C5 C6 1.538139
C5 H21 1.095050
C6 H22 1.091477
C6 H23 1.089591
C7 C8 1.539332
C7 H25 1.092182
C7 H24 1.089487
C8 H26 1.090908
C8 H27 1.090776
C9 C12 1.525259
C9 C11 1.525230
C9 H28 1.096458
C10 H31 1.091346
C10 H30 1.090318
C10 H29 1.090157
C11 H33 1.091780
C11 H34 1.091292
C11 H32 1.089974
C12 H35 1.092115
C12 H36 1.090871
C12 H37 1.090612
C13 C14 1.504778
C13 H38 1.100070
C13 H39 1.096218
C14 C15 1.403553
C14 C16 1.390417
C15 C18 1.499722
C15 C17 1.390801
C16 C19 1.389950
C16 H40 1.081373
C17 C20 1.388794
C17 H41 1.083668
C18 H43 1.092602
C18 H44 1.092357
C18 H42 1.088882
C19 C20 1.384881
C19 H45 1.082378
C20 H46 1.082298

Solvation input

CPCM Dielectric -0.02632469Eh

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 -852.11072643 Eh
Nuclear Repulsion 1646.70928378 Eh
Electronic Energy -2498.82001021 Eh
One Electron Energy -4428.26042543 Eh
Two Electron Energy 1929.44041521 Eh
Potential Energy -1700.16446568 Eh
Kinetic Energy 848.05373924 Eh
Virial Ratio 2.00478388
Dispersion correction -0.023171549 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 13.08081 -12.16781 0.91301
y 0.98015 -2.57930 -1.59915
z 2.58498 -2.07810 0.50688
μ [Debye] 4.85462

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -852.11072643 Eh
CPCM Dielectric -0.02632469 Eh
Nuclear Repulsion 1646.70928378 Eh
Dispersion correction -0.023171549 Eh

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