GENERAL INFO

Title: spiroxamine_CONF879_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433697
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 1.416739
O1 C5 1.412861
O2 C12 1.414484
O2 C5 1.409914
N3 C17 1.460897
N3 C16 1.450009
N3 C18 1.457677
C4 H22 1.100060
C4 C7 1.532358
C4 C6 1.532760
C4 C8 1.552316
C5 C10 1.525922
C5 C9 1.516477
C6 H23 1.090740
C6 C9 1.526295
C6 H24 1.094078
C7 H26 1.091095
C7 C10 1.525872
C7 H25 1.093749
C8 C13 1.531446
C8 C14 1.531043
C8 C15 1.531388
C9 H27 1.093158
C9 H28 1.093775
C10 H30 1.093671
C10 H29 1.094354
C11 H31 1.094000
C11 C12 1.537457
C11 C16 1.519223
C12 H32 1.096500
C12 H33 1.089852
C13 H36 1.092919
C13 H35 1.092242
C13 H34 1.090613
C14 H38 1.091674
C14 H37 1.092475
C14 H39 1.091320
C15 H41 1.092913
C15 H40 1.090699
C15 H42 1.092245
C16 H44 1.093713
C16 H43 1.104931
C17 H46 1.099801
C17 C19 1.526942
C17 H45 1.092570
C18 C20 1.518007
C18 H48 1.101919
C18 H47 1.092163
C19 H50 1.093678
C19 C21 1.520449
C19 H49 1.091066
C20 H53 1.090637
C20 H51 1.090714
C20 H52 1.090844
C21 H56 1.091995
C21 H54 1.089982
C21 H55 1.090948

Solvation input

CPCM Dielectric -0.02247973Eh

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 -912.29964567 Eh
Nuclear Repulsion 1973.82065547 Eh
Electronic Energy -2886.12030114 Eh
One Electron Energy -5161.89199704 Eh
Two Electron Energy 2275.77169590 Eh
Potential Energy -1820.10540677 Eh
Kinetic Energy 907.80576110 Eh
Virial Ratio 2.00495027
Dispersion correction -0.031747206 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.94508 -3.87688 -0.93180
y -18.88074 18.93635 0.05561
z 1.03860 -0.47480 0.56381
μ [Debye] 2.77186

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.29964567 Eh
Final Single Point Energy -912.33139288
CPCM Dielectric -0.02247973 Eh
Nuclear Repulsion 1973.82065547 Eh
Dispersion correction -0.031747206 Eh

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