GENERAL INFO

Title: spiroxamine_CONF108_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433825
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 1.422609
O1 C5 1.423246
O2 C12 1.415145
O2 C5 1.410484
N3 C16 1.453724
N3 C18 1.457955
N3 C17 1.457086
C4 H22 1.100204
C4 C6 1.531881
C4 C8 1.551362
C4 C7 1.532140
C5 C10 1.518548
C5 C9 1.524993
C6 H23 1.091095
C6 C9 1.525694
C6 H24 1.094040
C7 H26 1.090688
C7 H25 1.094391
C7 C10 1.526009
C8 C14 1.531662
C8 C13 1.529518
C8 C15 1.531845
C9 H27 1.093912
C9 H28 1.094286
C10 H30 1.093571
C10 H29 1.094153
C11 C16 1.526092
C11 H31 1.093387
C11 C12 1.519548
C12 H32 1.089395
C12 H33 1.095893
C13 H34 1.091696
C13 H35 1.091242
C13 H36 1.092520
C14 H37 1.092864
C14 H38 1.090772
C14 H39 1.092244
C15 H41 1.090653
C15 H42 1.092241
C15 H40 1.092961
C16 H43 1.093871
C16 H44 1.100349
C17 C19 1.521149
C17 H45 1.093378
C17 H46 1.102061
C18 H48 1.091890
C18 H47 1.092613
C18 C20 1.524173
C19 H50 1.092834
C19 C21 1.521395
C19 H49 1.093026
C20 H52 1.090953
C20 H53 1.090881
C20 H51 1.091491
C21 H55 1.090231
C21 H56 1.091381
C21 H54 1.091531

Solvation input

CPCM Dielectric -0.01861156Eh

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 -912.30401644 Eh
Nuclear Repulsion 1860.26893231 Eh
Electronic Energy -2772.57294875 Eh
One Electron Energy -4934.18172419 Eh
Two Electron Energy 2161.60877545 Eh
Potential Energy -1820.10385591 Eh
Kinetic Energy 907.79983947 Eh
Virial Ratio 2.00496164
Dispersion correction -0.027929604 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.95241 -1.34438 -0.39197
y -11.26185 10.95581 -0.30604
z 1.17576 -1.25948 -0.08372
μ [Debye] 1.28181

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30401644 Eh
Final Single Point Energy -912.33194604
CPCM Dielectric -0.01861156 Eh
Nuclear Repulsion 1860.26893231 Eh
Dispersion correction -0.027929604 Eh

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