GENERAL INFO

Title: spiroxamine_CONF627_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433728
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 1.419242
O1 C5 1.409514
O2 C12 1.417505
O2 C5 1.411852
N3 C16 1.451046
N3 C17 1.457103
N3 C18 1.457213
C4 C7 1.531786
C4 H22 1.100160
C4 C6 1.531702
C4 C8 1.551086
C5 C10 1.515513
C5 C9 1.526265
C6 H23 1.091189
C6 C9 1.524706
C6 H24 1.093768
C7 H26 1.090775
C7 C10 1.527033
C7 H25 1.094163
C8 C15 1.530124
C8 C14 1.531537
C8 C13 1.531492
C9 H27 1.094415
C9 H28 1.094272
C10 H29 1.093703
C10 H30 1.093209
C11 C12 1.542609
C11 H31 1.096295
C11 C16 1.525393
C12 H32 1.092485
C12 H33 1.093574
C13 H35 1.092204
C13 H36 1.090744
C13 H34 1.092851
C14 H38 1.090744
C14 H37 1.092285
C14 H39 1.092917
C15 H40 1.091768
C15 H42 1.092509
C15 H41 1.091220
C16 H44 1.092891
C16 H43 1.102044
C17 H45 1.093138
C17 H46 1.094205
C17 C19 1.527053
C18 H48 1.092640
C18 C20 1.517806
C18 H47 1.101349
C19 H50 1.093205
C19 H49 1.093662
C19 C21 1.521527
C20 H52 1.090899
C20 H51 1.090543
C20 H53 1.090377
C21 H55 1.091859
C21 H56 1.090242
C21 H54 1.091604

Solvation input

CPCM Dielectric -0.02014509Eh

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 -912.30339668 Eh
Nuclear Repulsion 1858.62577394 Eh
Electronic Energy -2770.92917061 Eh
One Electron Energy -4930.64066231 Eh
Two Electron Energy 2159.71149170 Eh
Potential Energy -1820.10719546 Eh
Kinetic Energy 907.80379879 Eh
Virial Ratio 2.00495658
Dispersion correction -0.027848587 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.66085 0.14372 -0.51713
y -10.29807 10.28252 -0.01555
z -1.16383 0.87141 -0.29241
μ [Debye] 1.51054

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30339668 Eh
Final Single Point Energy -912.33124526
CPCM Dielectric -0.02014509 Eh
Nuclear Repulsion 1858.62577394 Eh
Dispersion correction -0.027848587 Eh

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