GENERAL INFO

Title: spiroxamine_CONF526_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433887
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 C5 1.410483
O1 C11 1.417877
O2 C5 1.417051
O2 C12 1.413161
N3 C17 1.453545
N3 C16 1.447359
N3 C18 1.453924
C4 C7 1.532424
C4 H22 1.100381
C4 C6 1.532163
C4 C8 1.552055
C5 C10 1.519466
C5 C9 1.523062
C6 H23 1.091167
C6 C9 1.525647
C6 H24 1.094132
C7 H26 1.091400
C7 C10 1.526647
C7 H25 1.094101
C8 C13 1.529963
C8 C15 1.531924
C8 C14 1.532048
C9 H28 1.094563
C9 H27 1.094518
C10 H29 1.094257
C10 H30 1.093957
C11 C12 1.522212
C11 H31 1.098656
C11 C16 1.524034
C12 H32 1.097999
C12 H33 1.091306
C13 H35 1.091636
C13 H34 1.092779
C13 H36 1.091631
C14 H39 1.092512
C14 H38 1.090925
C14 H37 1.093273
C15 H42 1.090829
C15 H40 1.092485
C15 H41 1.093159
C16 H43 1.101479
C16 H44 1.093134
C17 H46 1.091446
C17 C19 1.524719
C17 H45 1.100566
C18 H47 1.092571
C18 H48 1.093740
C18 C20 1.526397
C19 H49 1.093615
C19 C21 1.520111
C19 H50 1.093609
C20 H53 1.091495
C20 H51 1.091101
C20 H52 1.091450
C21 H56 1.092647
C21 H54 1.091213
C21 H55 1.089907

Solvation input

CPCM Dielectric -0.01499343Eh

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 -912.31255201 Eh
Nuclear Repulsion 1872.50204242 Eh
Electronic Energy -2784.81459443 Eh
One Electron Energy -4958.42476513 Eh
Two Electron Energy 2173.61017069 Eh
Potential Energy -1820.10868233 Eh
Kinetic Energy 907.79613032 Eh
Virial Ratio 2.00497515
Dispersion correction -0.028605930 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.17151 -1.73309 -0.56158
y -8.65218 8.30065 -0.35154
z -2.09750 2.23583 0.13833
μ [Debye] 1.72033

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31255201 Eh
Final Single Point Energy -912.34115794
CPCM Dielectric -0.01499343 Eh
Nuclear Repulsion 1872.50204242 Eh
Dispersion correction -0.028605930 Eh

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