GENERAL INFO

Title: spiroxamine_CONF211_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433807
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 1.423833
O1 C5 1.419231
O2 C12 1.413250
O2 C5 1.410516
N3 C17 1.455295
N3 C18 1.457416
N3 C16 1.451295
C4 C7 1.531202
C4 H22 1.100100
C4 C6 1.531736
C4 C8 1.551810
C5 C10 1.526161
C5 C9 1.516830
C6 H23 1.090589
C6 C9 1.526142
C6 H24 1.093892
C7 C10 1.525803
C7 H25 1.093119
C7 H26 1.091007
C8 C14 1.531802
C8 C13 1.530314
C8 C15 1.532108
C9 H28 1.094171
C9 H27 1.093129
C10 H30 1.094140
C10 H29 1.094333
C11 H31 1.095965
C11 C12 1.526984
C11 C16 1.524130
C12 H33 1.089580
C12 H32 1.097678
C13 H34 1.091746
C13 H35 1.091460
C13 H36 1.092394
C14 H39 1.090572
C14 H37 1.092260
C14 H38 1.092828
C15 H40 1.092738
C15 H42 1.092154
C15 H41 1.090609
C16 H43 1.094068
C16 H44 1.093211
C17 H45 1.102287
C17 H46 1.094245
C17 C19 1.522478
C18 H47 1.093108
C18 H48 1.099480
C18 C20 1.517237
C19 H49 1.092972
C19 H50 1.093457
C19 C21 1.520840
C20 H51 1.090677
C20 H53 1.089076
C20 H52 1.090629
C21 H54 1.091566
C21 H56 1.090110
C21 H55 1.090465

Solvation input

CPCM Dielectric -0.02013043Eh

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 -912.30265127 Eh
Nuclear Repulsion 1939.06437350 Eh
Electronic Energy -2851.36702477 Eh
One Electron Energy -5091.63147631 Eh
Two Electron Energy 2240.26445154 Eh
Potential Energy -1820.10621098 Eh
Kinetic Energy 907.80355971 Eh
Virial Ratio 2.00495602
Dispersion correction -0.031010172 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.72151 -3.94270 -0.22120
y -13.22005 13.26687 0.04682
z -0.57764 0.75807 0.18044
μ [Debye] 0.73527

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30265127 Eh
Final Single Point Energy -912.33366144
CPCM Dielectric -0.02013043 Eh
Nuclear Repulsion 1939.0643735 Eh
Dispersion correction -0.031010172 Eh

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