GENERAL INFO

Title: spiroxamine_CONF854_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433840
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 1.412149
O1 C11 1.416050
O2 C5 1.417963
O2 C12 1.412268
N3 C17 1.453650
N3 C16 1.447166
N3 C18 1.450006
C4 C7 1.532068
C4 C6 1.531992
C4 H22 1.100454
C4 C8 1.552133
C5 C9 1.522542
C5 C10 1.520923
C6 H23 1.091039
C6 C9 1.527051
C6 H24 1.094349
C7 H25 1.094150
C7 H26 1.091142
C7 C10 1.525428
C8 C13 1.529815
C8 C15 1.532351
C8 C14 1.531941
C9 H28 1.094580
C9 H27 1.094188
C10 H30 1.094082
C10 H29 1.094278
C11 C12 1.516988
C11 H31 1.099735
C11 C16 1.514814
C12 H33 1.090972
C12 H32 1.098548
C13 H36 1.091478
C13 H35 1.092790
C13 H34 1.091716
C14 H37 1.093208
C14 H39 1.092571
C14 H38 1.090922
C15 H42 1.090865
C15 H40 1.092426
C15 H41 1.093085
C16 H44 1.093812
C16 H43 1.101407
C17 H46 1.093677
C17 H45 1.099720
C17 C19 1.522920
C18 H47 1.093537
C18 H48 1.094144
C18 C20 1.526936
C19 H50 1.093624
C19 H49 1.094078
C19 C21 1.521118
C20 H52 1.091630
C20 H53 1.091440
C20 H51 1.091475
C21 H56 1.090548
C21 H54 1.092252
C21 H55 1.091962

Solvation input

CPCM Dielectric -0.01836944Eh

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 -912.31440077 Eh
Nuclear Repulsion 1896.71133585 Eh
Electronic Energy -2809.02573662 Eh
One Electron Energy -5007.33100486 Eh
Two Electron Energy 2198.30526824 Eh
Potential Energy -1820.11303593 Eh
Kinetic Energy 907.79863516 Eh
Virial Ratio 2.00497441
Dispersion correction -0.028016433 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.73939 -1.56690 -0.82751
y -15.11509 15.11322 -0.00187
z -1.08686 1.13628 0.04942
μ [Debye] 2.10711

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31440077 Eh
Final Single Point Energy -912.34241721
CPCM Dielectric -0.01836944 Eh
Nuclear Repulsion 1896.71133585 Eh
Dispersion correction -0.028016433 Eh

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