GENERAL INFO

Title: spiroxamine_CONF84_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433842
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 1.422543
O1 C5 1.419450
O2 C12 1.409275
O2 C5 1.407878
N3 C18 1.453400
N3 C17 1.453010
N3 C16 1.447514
C4 C7 1.531776
C4 H22 1.100292
C4 C6 1.532330
C4 C8 1.552651
C5 C10 1.526590
C5 C9 1.517770
C6 H23 1.091110
C6 C9 1.525947
C6 H24 1.094289
C7 H26 1.091478
C7 C10 1.526355
C7 H25 1.093400
C8 C14 1.532440
C8 C15 1.530377
C8 C13 1.531722
C9 H28 1.094562
C9 H27 1.093567
C10 H30 1.094238
C10 H29 1.094722
C11 H31 1.097248
C11 C16 1.524722
C11 C12 1.524445
C12 H32 1.098754
C12 H33 1.090403
C13 H35 1.090866
C13 H34 1.092481
C13 H36 1.093280
C14 H38 1.093251
C14 H39 1.092513
C14 H37 1.090953
C15 H42 1.091696
C15 H40 1.092802
C15 H41 1.091543
C16 H43 1.094184
C16 H44 1.093795
C17 C19 1.522550
C17 H45 1.095144
C17 H46 1.101740
C18 H47 1.102578
C18 H48 1.093645
C18 C20 1.518933
C19 H49 1.092237
C19 C21 1.519933
C19 H50 1.093667
C20 H51 1.091356
C20 H53 1.090736
C20 H52 1.090713
C21 H55 1.090356
C21 H54 1.092144
C21 H56 1.091136

Solvation input

CPCM Dielectric -0.01605100Eh

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 -912.31361535 Eh
Nuclear Repulsion 1944.72707504 Eh
Electronic Energy -2857.04069039 Eh
One Electron Energy -5102.92095541 Eh
Two Electron Energy 2245.88026502 Eh
Potential Energy -1820.10216958 Eh
Kinetic Energy 907.78855423 Eh
Virial Ratio 2.00498471
Dispersion correction -0.030795654 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.98982 -4.20017 -0.21036
y -14.13630 14.21358 0.07728
z 0.70234 -0.57808 0.12425
μ [Debye] 0.65132

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31361535 Eh
Final Single Point Energy -912.344411
CPCM Dielectric -0.016051 Eh
Nuclear Repulsion 1944.72707504 Eh
Dispersion correction -0.030795654 Eh

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