GENERAL INFO

Title: spiroxamine_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433911
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 1.422186
O1 C5 1.418651
O2 C12 1.409373
O2 C5 1.407489
N3 C17 1.454143
N3 C16 1.446931
N3 C18 1.453630
C4 C7 1.531646
C4 H22 1.100227
C4 C6 1.532394
C4 C8 1.552512
C5 C10 1.526898
C5 C9 1.517321
C6 H23 1.091008
C6 C9 1.526021
C6 H24 1.094117
C7 H26 1.091359
C7 C10 1.526040
C7 H25 1.093225
C8 C15 1.532598
C8 C13 1.530510
C8 C14 1.531700
C9 H28 1.094406
C9 H27 1.093478
C10 H30 1.094162
C10 H29 1.094694
C11 H31 1.097114
C11 C12 1.527427
C11 C16 1.526171
C12 H32 1.098515
C12 H33 1.090316
C13 H36 1.091661
C13 H34 1.092774
C13 H35 1.091623
C14 H37 1.090845
C14 H38 1.092498
C14 H39 1.093239
C15 H40 1.093205
C15 H42 1.092473
C15 H41 1.090936
C16 H44 1.094438
C16 H43 1.095396
C17 H46 1.101689
C17 H45 1.093918
C17 C19 1.525838
C18 H47 1.092081
C18 H48 1.100703
C18 C20 1.517541
C19 H50 1.093726
C19 H49 1.093430
C19 C21 1.520057
C20 H52 1.091072
C20 H51 1.089367
C20 H53 1.090822
C21 H56 1.091087
C21 H54 1.092550
C21 H55 1.089964

Solvation input

CPCM Dielectric -0.01571367Eh

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 -912.31348601 Eh
Nuclear Repulsion 1922.44337615 Eh
Electronic Energy -2834.75686215 Eh
One Electron Energy -5058.38166926 Eh
Two Electron Energy 2223.62480711 Eh
Potential Energy -1820.10734201 Eh
Kinetic Energy 907.79385601 Eh
Virial Ratio 2.00497870
Dispersion correction -0.030410726 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.88005 -3.10772 -0.22767
y -15.61953 15.67436 0.05483
z -0.34581 0.48861 0.14280
μ [Debye] 0.69718

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31348601 Eh
Final Single Point Energy -912.34389673
CPCM Dielectric -0.01571367 Eh
Nuclear Repulsion 1922.44337615 Eh
Dispersion correction -0.030410726 Eh

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