GENERAL INFO

Title: spiroxamine_CONF374_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433919
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 1.422712
O1 C11 1.419781
O2 C5 1.407275
O2 C12 1.412666
N3 C16 1.449646
N3 C17 1.454352
N3 C18 1.456059
C4 C6 1.531704
C4 H22 1.100468
C4 C8 1.551505
C4 C7 1.531934
C5 C10 1.519966
C5 C9 1.525176
C6 C9 1.526742
C6 H23 1.091222
C6 H24 1.094415
C7 C10 1.525196
C7 H26 1.091245
C7 H25 1.094502
C8 C15 1.530166
C8 C14 1.532438
C8 C13 1.532419
C9 H28 1.094677
C9 H27 1.094219
C10 H29 1.094484
C10 H30 1.093722
C11 H31 1.093548
C11 C12 1.521517
C11 C16 1.526995
C12 H33 1.096313
C12 H32 1.090037
C13 H36 1.090939
C13 H35 1.092464
C13 H34 1.093182
C14 H38 1.092460
C14 H39 1.090843
C14 H37 1.093118
C15 H42 1.092796
C15 H41 1.091719
C15 H40 1.091570
C16 H44 1.102794
C16 H43 1.094476
C17 H45 1.101709
C17 H46 1.094176
C17 C19 1.523471
C18 H47 1.091793
C18 H48 1.093555
C18 C20 1.526375
C19 H50 1.093237
C19 H49 1.093661
C19 C21 1.520300
C20 H51 1.091298
C20 H53 1.091233
C20 H52 1.091460
C21 H56 1.092201
C21 H54 1.090962
C21 H55 1.090058

Solvation input

CPCM Dielectric -0.01536800Eh

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 -912.31322017 Eh
Nuclear Repulsion 1875.52058042 Eh
Electronic Energy -2787.83380059 Eh
One Electron Energy -4964.60225570 Eh
Two Electron Energy 2176.76845511 Eh
Potential Energy -1820.09598876 Eh
Kinetic Energy 907.78276859 Eh
Virial Ratio 2.00499068
Dispersion correction -0.028722639 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.62733 -2.07447 -0.44714
y -6.93800 6.80481 -0.13318
z -2.52323 2.03767 -0.48555
μ [Debye] 1.71158

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31322017 Eh
Final Single Point Energy -912.34194281
CPCM Dielectric -0.015368 Eh
Nuclear Repulsion 1875.52058042 Eh
Dispersion correction -0.028722639 Eh

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