GENERAL INFO

Title: spiroxamine_CONF631_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433727
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 1.421095
O1 C5 1.418144
O2 C12 1.412822
O2 C5 1.409985
N3 C17 1.455962
N3 C16 1.450155
N3 C18 1.466723
C4 C7 1.532019
C4 H22 1.100242
C4 C6 1.531242
C4 C8 1.551515
C5 C10 1.526620
C5 C9 1.516309
C6 H23 1.090688
C6 C9 1.526044
C6 H24 1.094256
C7 C10 1.526723
C7 H25 1.094597
C7 H26 1.091182
C8 C15 1.531758
C8 C14 1.530079
C8 C13 1.531995
C9 H28 1.094051
C9 H27 1.093091
C10 H30 1.093915
C10 H29 1.094307
C11 H31 1.095005
C11 C12 1.530595
C11 C16 1.518250
C12 H33 1.089646
C12 H32 1.097382
C13 H34 1.092773
C13 H36 1.092222
C13 H35 1.090663
C14 H38 1.091213
C14 H37 1.091610
C14 H39 1.092505
C15 H41 1.090514
C15 H40 1.092226
C15 H42 1.092897
C16 H44 1.102794
C16 H43 1.093856
C17 H46 1.093011
C17 H45 1.103140
C17 C19 1.520969
C18 C20 1.518332
C18 H47 1.093575
C18 H48 1.094241
C19 H50 1.092805
C19 H49 1.093249
C19 C21 1.521393
C20 H51 1.091005
C20 H53 1.091402
C20 H52 1.090347
C21 H54 1.090138
C21 H55 1.091629
C21 H56 1.091421

Solvation input

CPCM Dielectric -0.02014929Eh

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 -912.30164377 Eh
Nuclear Repulsion 1911.63869191 Eh
Electronic Energy -2823.94033568 Eh
One Electron Energy -5036.95956046 Eh
Two Electron Energy 2213.01922478 Eh
Potential Energy -1820.10409340 Eh
Kinetic Energy 907.80244963 Eh
Virial Ratio 2.00495614
Dispersion correction -0.029772003 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.93786 -2.20336 -0.26549
y -18.01311 17.62802 -0.38509
z -1.12140 2.07841 0.95701
μ [Debye] 2.70751

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30164377 Eh
Final Single Point Energy -912.33141578
CPCM Dielectric -0.02014929 Eh
Nuclear Repulsion 1911.63869191 Eh
Dispersion correction -0.029772003 Eh

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