GENERAL INFO

Title: spiroxamine_CONF562_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433883
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 1.421704
O1 C5 1.423081
O2 C12 1.413255
O2 C5 1.408561
N3 C18 1.458201
N3 C16 1.455306
N3 C17 1.453893
C4 C7 1.532089
C4 H22 1.100430
C4 C6 1.532003
C4 C8 1.552101
C5 C10 1.520309
C5 C9 1.524897
C6 H23 1.091023
C6 C9 1.527110
C6 H24 1.094400
C7 C10 1.525209
C7 H25 1.094180
C7 H26 1.091374
C8 C13 1.531972
C8 C14 1.529737
C8 C15 1.531884
C9 H27 1.094089
C9 H28 1.094649
C10 H30 1.093905
C10 H29 1.094520
C11 C12 1.518518
C11 C16 1.530466
C11 H31 1.092510
C12 H33 1.096883
C12 H32 1.089108
C13 H36 1.090893
C13 H34 1.092483
C13 H35 1.093133
C14 H37 1.092058
C14 H39 1.092780
C14 H38 1.091412
C15 H41 1.093361
C15 H40 1.091010
C15 H42 1.092605
C16 H44 1.099772
C16 H43 1.092789
C17 H46 1.093920
C17 H45 1.104550
C17 C19 1.521535
C18 C20 1.518322
C18 H47 1.092425
C18 H48 1.102380
C19 H50 1.093700
C19 H49 1.093121
C19 C21 1.521836
C20 H52 1.090991
C20 H51 1.091269
C20 H53 1.091321
C21 H54 1.091946
C21 H56 1.091788
C21 H55 1.090667

Solvation input

CPCM Dielectric -0.01468326Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.31415358 Eh
Nuclear Repulsion 1885.26268564 Eh
Electronic Energy -2797.57683922 Eh
One Electron Energy -4984.09030835 Eh
Two Electron Energy 2186.51346914 Eh
Potential Energy -1820.09781569 Eh
Kinetic Energy 907.78366211 Eh
Virial Ratio 2.00499072
Dispersion correction -0.028779432 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.43609 -3.81703 -0.38094
y -7.86929 7.55435 -0.31494
z 1.58953 -1.62268 -0.03315
μ [Debye] 1.25917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31415358 Eh
Final Single Point Energy -912.34293301
CPCM Dielectric -0.01468326 Eh
Nuclear Repulsion 1885.26268564 Eh
Dispersion correction -0.028779432 Eh

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