GENERAL INFO

Title: spiroxamine_CONF698_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433867
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 1.419965
O1 C5 1.415856
O2 C12 1.410634
O2 C5 1.408049
N3 C17 1.450295
N3 C18 1.450194
N3 C16 1.446295
C4 C7 1.531927
C4 H22 1.100406
C4 C6 1.531764
C4 C8 1.552012
C5 C10 1.527394
C5 C9 1.517890
C6 H23 1.091071
C6 C9 1.526561
C6 H24 1.094436
C7 H26 1.091525
C7 C10 1.525618
C7 H25 1.094247
C8 C15 1.531630
C8 C13 1.529726
C8 C14 1.532090
C9 H28 1.094461
C9 H27 1.093448
C10 H30 1.094205
C10 H29 1.094766
C11 H31 1.096485
C11 C12 1.529134
C11 C16 1.518414
C12 H33 1.090378
C12 H32 1.098143
C13 H36 1.092155
C13 H34 1.092846
C13 H35 1.091221
C14 H38 1.090966
C14 H39 1.092495
C14 H37 1.093251
C15 H41 1.093068
C15 H40 1.092565
C15 H42 1.090886
C16 H44 1.092902
C16 H43 1.100920
C17 H46 1.100200
C17 H45 1.092741
C17 C19 1.526068
C18 C20 1.527538
C18 H48 1.093044
C18 H47 1.093712
C19 C21 1.520231
C19 H49 1.093258
C19 H50 1.093353
C20 H53 1.091166
C20 H52 1.091207
C20 H51 1.090963
C21 H55 1.089479
C21 H56 1.091060
C21 H54 1.091890

Solvation input

CPCM Dielectric -0.01826551Eh

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 -912.31131094 Eh
Nuclear Repulsion 1944.14891530 Eh
Electronic Energy -2856.46022624 Eh
One Electron Energy -5102.28911725 Eh
Two Electron Energy 2245.82889101 Eh
Potential Energy -1820.11587889 Eh
Kinetic Energy 907.80456795 Eh
Virial Ratio 2.00496444
Dispersion correction -0.031069869 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.96321 -3.70990 -0.74668
y -16.60747 16.51464 -0.09283
z 0.75476 -0.07841 0.67635
μ [Debye] 2.57161

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31131094 Eh
Final Single Point Energy -912.34238081
CPCM Dielectric -0.01826551 Eh
Nuclear Repulsion 1944.1489153 Eh
Dispersion correction -0.031069869 Eh

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