GENERAL INFO

Title: spiroxamine_CONF404_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433910
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 1.419876
O1 C5 1.417966
O2 C12 1.412856
O2 C5 1.406141
N3 C16 1.452286
N3 C18 1.456491
N3 C17 1.456980
C4 H22 1.100419
C4 C6 1.532145
C4 C8 1.552199
C4 C7 1.531717
C5 C10 1.527784
C5 C9 1.517335
C6 H23 1.091110
C6 C9 1.526602
C6 H24 1.094293
C7 H26 1.091155
C7 H25 1.094338
C7 C10 1.527106
C8 C13 1.532047
C8 C14 1.532156
C8 C15 1.530054
C9 H27 1.093462
C9 H28 1.094309
C10 H30 1.094008
C10 H29 1.094938
C11 H31 1.095907
C11 C12 1.531259
C11 C16 1.520122
C12 H32 1.096806
C12 H33 1.089787
C13 H35 1.091016
C13 H36 1.093065
C13 H34 1.092416
C14 H37 1.090743
C14 H39 1.092402
C14 H38 1.093276
C15 H42 1.092937
C15 H41 1.091394
C15 H40 1.092018
C16 H44 1.101267
C16 H43 1.092357
C17 H45 1.092919
C17 H46 1.102738
C17 C19 1.522449
C18 H47 1.091504
C18 H48 1.101992
C18 C20 1.517874
C19 H49 1.093327
C19 H50 1.093627
C19 C21 1.521220
C20 H53 1.091000
C20 H51 1.091221
C20 H52 1.090535
C21 H56 1.091947
C21 H54 1.090808
C21 H55 1.092028

Solvation input

CPCM Dielectric -0.01602970Eh

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 -912.31594531 Eh
Nuclear Repulsion 1874.28017063 Eh
Electronic Energy -2786.59611594 Eh
One Electron Energy -4961.89151782 Eh
Two Electron Energy 2175.29540188 Eh
Potential Energy -1820.10524301 Eh
Kinetic Energy 907.78929770 Eh
Virial Ratio 2.00498645
Dispersion correction -0.028419241 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.15936 -1.60660 -0.44724
y -9.41162 8.79817 -0.61345
z 4.45917 -3.91952 0.53965
μ [Debye] 2.36752

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31594531 Eh
Final Single Point Energy -912.34436455
CPCM Dielectric -0.0160297 Eh
Nuclear Repulsion 1874.28017063 Eh
Dispersion correction -0.028419241 Eh

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