GENERAL INFO

Title: spiroxamine_CONF408_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433907
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 1.417859
O1 C5 1.409583
O2 C12 1.412470
O2 C5 1.419200
N3 C18 1.458480
N3 C17 1.456569
N3 C16 1.451435
C4 H22 1.100437
C4 C6 1.532323
C4 C7 1.532033
C4 C8 1.552495
C5 C10 1.518962
C5 C9 1.523511
C6 H23 1.091158
C6 C9 1.526434
C6 H24 1.094437
C7 H26 1.091252
C7 C10 1.525993
C7 H25 1.094105
C8 C13 1.530296
C8 C15 1.531573
C8 C14 1.532106
C9 H27 1.094314
C9 H28 1.094695
C10 H29 1.094269
C10 H30 1.093853
C11 H31 1.098404
C11 C12 1.520311
C11 C16 1.517621
C12 H32 1.098064
C12 H33 1.091548
C13 H35 1.091566
C13 H34 1.092791
C13 H36 1.091684
C14 H39 1.092486
C14 H38 1.090879
C14 H37 1.093262
C15 H41 1.093227
C15 H42 1.090848
C15 H40 1.092475
C16 H43 1.092614
C16 H44 1.103140
C17 C19 1.521965
C17 H46 1.103560
C17 H45 1.092030
C18 H47 1.088614
C18 H48 1.102162
C18 C20 1.519389
C19 H49 1.093188
C19 H50 1.093482
C19 C21 1.520760
C20 H51 1.090828
C20 H52 1.091058
C20 H53 1.090766
C21 H54 1.091862
C21 H55 1.092044
C21 H56 1.090684

Solvation input

CPCM Dielectric -0.01526029Eh

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 -912.31587129 Eh
Nuclear Repulsion 1884.11059577 Eh
Electronic Energy -2796.42646706 Eh
One Electron Energy -4981.71841494 Eh
Two Electron Energy 2185.29194788 Eh
Potential Energy -1820.11217690 Eh
Kinetic Energy 907.79630560 Eh
Virial Ratio 2.00497861
Dispersion correction -0.027960404 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.49159 -0.93050 -0.43891
y -14.42289 14.19996 -0.22293
z -3.66034 3.82501 0.16466
μ [Debye] 1.31941

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31587129 Eh
Final Single Point Energy -912.3438317
CPCM Dielectric -0.01526029 Eh
Nuclear Repulsion 1884.11059577 Eh
Dispersion correction -0.027960404 Eh

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