GENERAL INFO

Title: spiroxamine_CONF387_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433914
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 1.412564
O1 C11 1.419512
O2 C5 1.406781
O2 C12 1.411178
N3 C16 1.443382
N3 C18 1.450315
N3 C17 1.454386
C4 C7 1.531726
C4 H22 1.100446
C4 C6 1.532885
C4 C8 1.553103
C5 C10 1.517582
C5 C9 1.527156
C6 H23 1.091313
C6 C9 1.527297
C6 H24 1.093776
C7 H26 1.090848
C7 C10 1.526210
C7 H25 1.093983
C8 C15 1.529855
C8 C14 1.532291
C8 C13 1.531935
C9 H27 1.094657
C9 H28 1.094450
C10 H29 1.094358
C10 H30 1.093509
C11 C12 1.536492
C11 H31 1.095890
C11 C16 1.529048
C12 H33 1.095059
C12 H32 1.092544
C13 H34 1.090750
C13 H36 1.092696
C13 H35 1.093071
C14 H37 1.093202
C14 H39 1.090844
C14 H38 1.092490
C15 H42 1.091774
C15 H40 1.091436
C15 H41 1.092706
C16 H44 1.096379
C16 H43 1.095144
C17 C19 1.523690
C17 H46 1.094024
C17 H45 1.097438
C18 H48 1.092106
C18 C20 1.519125
C18 H47 1.100234
C19 H50 1.093481
C19 C21 1.520152
C19 H49 1.094131
C20 H51 1.090541
C20 H52 1.091530
C20 H53 1.091130
C21 H55 1.091848
C21 H56 1.090677
C21 H54 1.092273

Solvation input

CPCM Dielectric -0.01588405Eh

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 -912.31267430 Eh
Nuclear Repulsion 1894.88009194 Eh
Electronic Energy -2807.19276624 Eh
One Electron Energy -5003.30999177 Eh
Two Electron Energy 2196.11722553 Eh
Potential Energy -1820.10636512 Eh
Kinetic Energy 907.79369082 Eh
Virial Ratio 2.00497799
Dispersion correction -0.028754718 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.79218 -1.85177 -0.05959
y -15.10930 15.17996 0.07066
z -3.04217 2.26309 -0.77907
μ [Debye] 1.99414

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.3126743 Eh
Final Single Point Energy -912.34142902
CPCM Dielectric -0.01588405 Eh
Nuclear Repulsion 1894.88009194 Eh
Dispersion correction -0.028754718 Eh

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