GENERAL INFO

Title: spiroxamine_CONF331_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433930
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 1.418129
O1 C5 1.418335
O2 C12 1.413055
O2 C5 1.408849
N3 C17 1.452331
N3 C16 1.450062
N3 C18 1.452914
C4 H22 1.100439
C4 C6 1.532096
C4 C7 1.532203
C4 C8 1.552531
C5 C10 1.524698
C5 C9 1.519961
C6 H23 1.091348
C6 C9 1.525750
C6 H24 1.094115
C7 H25 1.094438
C7 H26 1.091114
C7 C10 1.526617
C8 C14 1.531878
C8 C13 1.529809
C8 C15 1.532098
C9 H27 1.093864
C9 H28 1.094657
C10 H30 1.094388
C10 H29 1.094668
C11 H31 1.099029
C11 C16 1.521793
C11 C12 1.520123
C12 H32 1.095518
C12 H33 1.090781
C13 H34 1.091547
C13 H36 1.091797
C13 H35 1.092852
C14 H37 1.093248
C14 H38 1.090961
C14 H39 1.092571
C15 H40 1.093169
C15 H42 1.092497
C15 H41 1.090861
C16 H44 1.094789
C16 H43 1.096553
C17 H45 1.094082
C17 C19 1.522526
C17 H46 1.102333
C18 H48 1.093880
C18 C20 1.526033
C18 H47 1.091383
C19 H50 1.093625
C19 H49 1.093853
C19 C21 1.520459
C20 H52 1.091549
C20 H51 1.091982
C20 H53 1.091206
C21 H56 1.091205
C21 H55 1.090596
C21 H54 1.092308

Solvation input

CPCM Dielectric -0.01483878Eh

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 -912.31179913 Eh
Nuclear Repulsion 1945.98902160 Eh
Electronic Energy -2858.30082072 Eh
One Electron Energy -5105.89952682 Eh
Two Electron Energy 2247.59870610 Eh
Potential Energy -1820.10122585 Eh
Kinetic Energy 907.78942672 Eh
Virial Ratio 2.00498174
Dispersion correction -0.031236760 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.26955 -4.08243 -0.81288
y -15.41728 15.07855 -0.33874
z -0.90699 0.65398 -0.25301
μ [Debye] 2.32895

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31179913 Eh
Final Single Point Energy -912.34303589
CPCM Dielectric -0.01483878 Eh
Nuclear Repulsion 1945.9890216 Eh
Dispersion correction -0.031236760 Eh

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