GENERAL INFO

Title: spiroxamine_CONF305_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433781
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 1.425249
O1 C5 1.417314
O2 C12 1.415027
O2 C5 1.408742
N3 C16 1.450385
N3 C17 1.458436
N3 C18 1.456446
C4 C7 1.532119
C4 H22 1.100119
C4 C6 1.531832
C4 C8 1.551737
C5 C10 1.525871
C5 C9 1.517020
C6 H23 1.090857
C6 C9 1.526326
C6 H24 1.093824
C7 C10 1.526204
C7 H26 1.090869
C7 H25 1.093906
C8 C13 1.531708
C8 C14 1.529778
C8 C15 1.531816
C9 H27 1.093176
C9 H28 1.093929
C10 H30 1.094150
C10 H29 1.094365
C11 C12 1.531720
C11 H31 1.095701
C11 C16 1.532680
C12 H33 1.089919
C12 H32 1.096183
C13 H34 1.092105
C13 H36 1.090683
C13 H35 1.092833
C14 H38 1.092524
C14 H39 1.091543
C14 H37 1.091420
C15 H40 1.090544
C15 H42 1.092116
C15 H41 1.092940
C16 H43 1.094054
C16 H44 1.093055
C17 C19 1.523068
C17 H45 1.101579
C17 H46 1.093265
C18 H47 1.101461
C18 C20 1.518234
C18 H48 1.091375
C19 H49 1.092917
C19 H50 1.092725
C19 C21 1.521012
C20 H53 1.090541
C20 H51 1.090288
C20 H52 1.090424
C21 H54 1.091737
C21 H55 1.091513
C21 H56 1.090327

Solvation input

CPCM Dielectric -0.02117615Eh

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 -912.30296721 Eh
Nuclear Repulsion 1875.50403158 Eh
Electronic Energy -2787.80699880 Eh
One Electron Energy -4964.24385096 Eh
Two Electron Energy 2176.43685216 Eh
Potential Energy -1820.10304478 Eh
Kinetic Energy 907.80007756 Eh
Virial Ratio 2.00496022
Dispersion correction -0.028513587 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.41273 -1.86790 -0.45517
y -9.46310 9.61003 0.14693
z 3.11353 -2.86640 0.24713
μ [Debye] 1.36843

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30296721 Eh
Final Single Point Energy -912.3314808
CPCM Dielectric -0.02117615 Eh
Nuclear Repulsion 1875.50403158 Eh
Dispersion correction -0.028513587 Eh

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