GENERAL INFO

Title: spiroxamine_CONF234_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433956
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C18H35NO2
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 C11 1.421479
O1 C5 1.417011
O2 C12 1.409907
O2 C5 1.407410
N3 C18 1.455129
N3 C17 1.452693
N3 C16 1.449087
C4 C7 1.531304
C4 H22 1.100328
C4 C6 1.532696
C4 C8 1.552783
C5 C10 1.527204
C5 C9 1.517668
C6 H23 1.091046
C6 C9 1.526433
C6 H24 1.094376
C7 H26 1.091486
C7 C10 1.525874
C7 H25 1.093299
C8 C15 1.531947
C8 C13 1.530392
C8 C14 1.531762
C9 H28 1.094470
C9 H27 1.093547
C10 H30 1.094269
C10 H29 1.094776
C11 H31 1.096169
C11 C12 1.530332
C11 C16 1.524786
C12 H32 1.098328
C12 H33 1.090464
C13 H35 1.091742
C13 H36 1.092726
C13 H34 1.091337
C14 H38 1.090919
C14 H39 1.092581
C14 H37 1.093305
C15 H41 1.093242
C15 H40 1.092606
C15 H42 1.090900
C16 H44 1.092909
C16 H43 1.095018
C17 C19 1.522502
C17 H45 1.103569
C17 H46 1.094609
C18 C20 1.518594
C18 H48 1.099793
C18 H47 1.093613
C19 H49 1.093132
C19 C21 1.521407
C19 H50 1.093663
C20 H51 1.089977
C20 H53 1.090985
C20 H52 1.091258
C21 H55 1.091686
C21 H54 1.090677
C21 H56 1.091960

Solvation input

CPCM Dielectric -0.01640456Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.31377649 Eh
Nuclear Repulsion 1931.62953786 Eh
Electronic Energy -2843.94331435 Eh
One Electron Energy -5076.61115040 Eh
Two Electron Energy 2232.66783606 Eh
Potential Energy -1820.10107228 Eh
Kinetic Energy 907.78729579 Eh
Virial Ratio 2.00498628
Dispersion correction -0.030556874 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.60666 -3.80910 -0.20243
y -13.10719 13.11635 0.00916
z -1.09826 1.32643 0.22817
μ [Debye] 0.77566

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31377649 Eh
Final Single Point Energy -912.34433336
CPCM Dielectric -0.01640456 Eh
Nuclear Repulsion 1931.62953786 Eh
Dispersion correction -0.030556874 Eh

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