GENERAL INFO

Title: spiroxamine_CONF232_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433801
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 1.421698
O1 C5 1.420946
O2 C12 1.414372
O2 C5 1.412639
N3 C16 1.447368
N3 C18 1.452544
N3 C17 1.459293
C4 C7 1.532326
C4 H22 1.100136
C4 C6 1.531667
C4 C8 1.551422
C5 C10 1.521333
C5 C9 1.523481
C6 H23 1.090236
C6 C9 1.526267
C6 H24 1.093892
C7 C10 1.525211
C7 H25 1.093853
C7 H26 1.090553
C8 C15 1.529444
C8 C13 1.532057
C8 C14 1.532094
C9 H28 1.094273
C9 H27 1.093780
C10 H30 1.093527
C10 H29 1.094123
C11 C12 1.521969
C11 H31 1.093807
C11 C16 1.530194
C12 H32 1.090780
C12 H33 1.095922
C13 H34 1.090525
C13 H36 1.092216
C13 H35 1.092729
C14 H37 1.092791
C14 H38 1.092131
C14 H39 1.090586
C15 H42 1.091207
C15 H41 1.092341
C15 H40 1.091574
C16 H43 1.094631
C16 H44 1.094926
C17 C19 1.523022
C17 H46 1.095089
C17 H45 1.095895
C18 H48 1.092669
C18 C20 1.519074
C18 H47 1.099536
C19 C21 1.520749
C19 H50 1.093282
C19 H49 1.093752
C20 H52 1.091134
C20 H51 1.089993
C20 H53 1.090540
C21 H56 1.090375
C21 H54 1.091833
C21 H55 1.091684

Solvation input

CPCM Dielectric -0.01963059Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.30019271 Eh
Nuclear Repulsion 1905.29340313 Eh
Electronic Energy -2817.59359584 Eh
One Electron Energy -5024.22465450 Eh
Two Electron Energy 2206.63105866 Eh
Potential Energy -1820.10686505 Eh
Kinetic Energy 907.80667234 Eh
Virial Ratio 2.00494986
Dispersion correction -0.029540443 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.90890 -2.10259 -0.19369
y -15.13653 15.30445 0.16793
z -1.87730 1.32814 -0.54917
μ [Debye] 1.54046

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30019271 Eh
Final Single Point Energy -912.32973315
CPCM Dielectric -0.01963059 Eh
Nuclear Repulsion 1905.29340313 Eh
Dispersion correction -0.029540443 Eh

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