GENERAL INFO

Title: spiroxamine_CONF104_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433988
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 1.419482
O1 C5 1.422411
O2 C12 1.413157
O2 C5 1.407979
N3 C18 1.455889
N3 C16 1.450111
N3 C17 1.455385
C4 C6 1.531607
C4 H22 1.100437
C4 C7 1.531777
C4 C8 1.551251
C5 C9 1.524868
C5 C10 1.519721
C6 H23 1.091387
C6 C9 1.526771
C6 H24 1.094273
C7 H26 1.091093
C7 C10 1.525862
C7 H25 1.094385
C8 C14 1.532131
C8 C15 1.529496
C8 C13 1.531893
C9 H28 1.094539
C9 H27 1.094102
C10 H30 1.093716
C10 H29 1.094592
C11 C12 1.519320
C11 H31 1.094088
C11 C16 1.526502
C12 H33 1.096729
C12 H32 1.089905
C13 H35 1.090881
C13 H34 1.092482
C13 H36 1.093238
C14 H39 1.092487
C14 H37 1.090929
C14 H38 1.093294
C15 H41 1.091560
C15 H40 1.091730
C15 H42 1.092819
C16 H44 1.101554
C16 H43 1.092699
C17 H46 1.103172
C17 H45 1.093089
C17 C19 1.522418
C18 C20 1.518422
C18 H47 1.091530
C18 H48 1.102068
C19 C21 1.520046
C19 H49 1.093279
C19 H50 1.093604
C20 H52 1.090890
C20 H51 1.091193
C20 H53 1.091204
C21 H55 1.091829
C21 H56 1.092033
C21 H54 1.090759

Solvation input

CPCM Dielectric -0.01494498Eh

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 -912.31607165 Eh
Nuclear Repulsion 1867.61309182 Eh
Electronic Energy -2779.92916347 Eh
One Electron Energy -4948.75876772 Eh
Two Electron Energy 2168.82960425 Eh
Potential Energy -1820.11408180 Eh
Kinetic Energy 907.79801015 Eh
Virial Ratio 2.00497695
Dispersion correction -0.028188768 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.65655 -2.04325 -0.38669
y -6.79157 6.42874 -0.36283
z 2.74042 -2.74665 -0.00623
μ [Debye] 1.34790

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31607165 Eh
Final Single Point Energy -912.34426042
CPCM Dielectric -0.01494498 Eh
Nuclear Repulsion 1867.61309182 Eh
Dispersion correction -0.028188768 Eh

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