GENERAL INFO

Title: spiroxamine_CONF206_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433808
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 1.419961
O1 C5 1.409499
O2 C12 1.415779
O2 C5 1.422341
N3 C17 1.457516
N3 C16 1.452799
N3 C18 1.459099
C4 H22 1.100238
C4 C6 1.532102
C4 C7 1.531736
C4 C8 1.551808
C5 C10 1.518138
C5 C9 1.524626
C6 H23 1.091064
C6 C9 1.525657
C6 H24 1.094275
C7 H26 1.090909
C7 C10 1.526336
C7 H25 1.094326
C8 C15 1.529524
C8 C14 1.532209
C8 C13 1.531619
C9 H27 1.094022
C9 H28 1.094250
C10 H29 1.093843
C10 H30 1.093401
C11 H31 1.097415
C11 C12 1.520875
C11 C16 1.516577
C12 H32 1.097049
C12 H33 1.091123
C13 H36 1.090670
C13 H35 1.092243
C13 H34 1.092927
C14 H37 1.092982
C14 H39 1.090699
C14 H38 1.092195
C15 H41 1.091584
C15 H42 1.091283
C15 H40 1.092447
C16 H43 1.093691
C16 H44 1.101642
C17 H45 1.094242
C17 H46 1.093237
C17 C19 1.527539
C18 C20 1.517568
C18 H47 1.090102
C18 H48 1.101238
C19 H49 1.093451
C19 H50 1.093461
C19 C21 1.521432
C20 H53 1.090521
C20 H52 1.090800
C20 H51 1.090309
C21 H55 1.091853
C21 H56 1.091802
C21 H54 1.090333

Solvation input

CPCM Dielectric -0.01946932Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.30465004 Eh
Nuclear Repulsion 1889.23331999 Eh
Electronic Energy -2801.53797002 Eh
One Electron Energy -4992.07291286 Eh
Two Electron Energy 2190.53494284 Eh
Potential Energy -1820.10734431 Eh
Kinetic Energy 907.80269428 Eh
Virial Ratio 2.00495918
Dispersion correction -0.028393387 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.60561 -1.07846 -0.47284
y -16.54373 16.26946 -0.27427
z -2.37705 2.45999 0.08294
μ [Debye] 1.40532

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30465004 Eh
Final Single Point Energy -912.33304342
CPCM Dielectric -0.01946932 Eh
Nuclear Repulsion 1889.23331999 Eh
Dispersion correction -0.028393387 Eh

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