GENERAL INFO

Title: spiroxamine_CONF311_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433778
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 1.408090
O1 C11 1.418302
O2 C5 1.414251
O2 C12 1.417065
N3 C17 1.457483
N3 C16 1.449797
N3 C18 1.457033
C4 C7 1.531376
C4 C6 1.531350
C4 H22 1.100248
C4 C8 1.550403
C5 C10 1.516142
C5 C9 1.526244
C6 H23 1.091112
C6 C9 1.525495
C6 H24 1.094138
C7 H26 1.090657
C7 C10 1.526876
C7 H25 1.094447
C8 C13 1.530029
C8 C14 1.531699
C8 C15 1.531705
C9 H27 1.094285
C9 H28 1.093999
C10 H30 1.093334
C10 H29 1.093689
C11 C12 1.536598
C11 H31 1.096950
C11 C16 1.524122
C12 H33 1.092902
C12 H32 1.094436
C13 H35 1.091759
C13 H34 1.092404
C13 H36 1.091327
C14 H39 1.092851
C14 H37 1.090657
C14 H38 1.092242
C15 H42 1.090799
C15 H40 1.092181
C15 H41 1.092919
C16 H44 1.093679
C16 H43 1.093901
C17 H45 1.093267
C17 C19 1.523432
C17 H46 1.101755
C18 C20 1.518287
C18 H47 1.091638
C18 H48 1.099958
C19 H50 1.092976
C19 C21 1.521249
C19 H49 1.092768
C20 H52 1.090423
C20 H51 1.090704
C20 H53 1.089759
C21 H54 1.091479
C21 H56 1.090424
C21 H55 1.091716

Solvation input

CPCM Dielectric -0.02017428Eh

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 -912.30397967 Eh
Nuclear Repulsion 1912.10164564 Eh
Electronic Energy -2824.40562530 Eh
One Electron Energy -5037.69876593 Eh
Two Electron Energy 2213.29314063 Eh
Potential Energy -1820.11282213 Eh
Kinetic Energy 907.80884246 Eh
Virial Ratio 2.00495163
Dispersion correction -0.029046750 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.97790 -3.97508 0.00282
y -15.78567 15.63661 -0.14906
z -3.47441 2.58998 -0.88442
μ [Debye] 2.27974

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30397967 Eh
Final Single Point Energy -912.33302642
CPCM Dielectric -0.02017428 Eh
Nuclear Repulsion 1912.10164564 Eh
Dispersion correction -0.029046750 Eh

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