GENERAL INFO

Title: spiroxamine_CONF213_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433964
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 1.417517
O1 C5 1.419595
O2 C12 1.413228
O2 C5 1.411029
N3 C17 1.454764
N3 C18 1.457808
N3 C16 1.451470
C4 H22 1.100383
C4 C6 1.532244
C4 C7 1.532262
C4 C8 1.552822
C5 C10 1.522880
C5 C9 1.520433
C6 H23 1.091442
C6 C9 1.526348
C6 H24 1.093968
C7 H25 1.094776
C7 H26 1.090970
C7 C10 1.526654
C8 C14 1.532223
C8 C13 1.530185
C8 C15 1.531947
C9 H27 1.093893
C9 H28 1.094589
C10 H30 1.094210
C10 H29 1.094716
C11 C12 1.517653
C11 H31 1.099517
C11 C16 1.519704
C12 H33 1.090813
C12 H32 1.095465
C13 H36 1.091391
C13 H35 1.091991
C13 H34 1.092726
C14 H39 1.093240
C14 H37 1.090944
C14 H38 1.092728
C15 H42 1.093211
C15 H41 1.092582
C15 H40 1.090965
C16 H44 1.093463
C16 H43 1.099460
C17 H45 1.103816
C17 H46 1.092525
C17 C19 1.522370
C18 H47 1.102575
C18 H48 1.089543
C18 C20 1.518611
C19 H50 1.093538
C19 H49 1.094069
C19 C21 1.521430
C20 H52 1.091270
C20 H51 1.091262
C20 H53 1.091362
C21 H56 1.091988
C21 H55 1.092064
C21 H54 1.090765

Solvation input

CPCM Dielectric -0.01504457Eh

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 -912.31444367 Eh
Nuclear Repulsion 1925.21232048 Eh
Electronic Energy -2837.52676415 Eh
One Electron Energy -5064.22508714 Eh
Two Electron Energy 2226.69832299 Eh
Potential Energy -1820.09780332 Eh
Kinetic Energy 907.78335965 Eh
Virial Ratio 2.00499137
Dispersion correction -0.030315789 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.01108 -2.67756 -0.66647
y -13.32815 13.05838 -0.26977
z -0.03828 -0.30123 -0.33952
μ [Debye] 2.02106

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31444367 Eh
Final Single Point Energy -912.34475946
CPCM Dielectric -0.01504457 Eh
Nuclear Repulsion 1925.21232048 Eh
Dispersion correction -0.030315789 Eh

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