GENERAL INFO

Title: spiroxamine_CONF371_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433922
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 1.412771
O1 C5 1.416212
O2 C12 1.413926
O2 C5 1.412199
N3 C16 1.443502
N3 C18 1.450408
N3 C17 1.456125
C4 C7 1.532460
C4 H22 1.100293
C4 C6 1.532793
C4 C8 1.552784
C5 C10 1.521014
C5 C9 1.521915
C6 H23 1.091087
C6 C9 1.527260
C6 H24 1.094104
C7 H26 1.091409
C7 C10 1.524884
C7 H25 1.093845
C8 C15 1.531876
C8 C13 1.530841
C8 C14 1.532323
C9 H28 1.094555
C9 H27 1.094142
C10 H30 1.093503
C10 H29 1.094628
C11 C12 1.521236
C11 H31 1.093532
C11 C16 1.526824
C12 H32 1.091798
C12 H33 1.096354
C13 H34 1.091655
C13 H35 1.092004
C13 H36 1.092760
C14 H38 1.090822
C14 H39 1.092454
C14 H37 1.093191
C15 H41 1.093144
C15 H40 1.092522
C15 H42 1.090956
C16 H44 1.094778
C16 H43 1.103682
C17 C19 1.527417
C17 H45 1.095240
C17 H46 1.097416
C18 H48 1.094670
C18 H47 1.093084
C18 C20 1.525856
C19 C21 1.520691
C19 H49 1.091892
C19 H50 1.094134
C20 H53 1.091975
C20 H51 1.091696
C20 H52 1.091396
C21 H54 1.092419
C21 H56 1.091367
C21 H55 1.090832

Solvation input

CPCM Dielectric -0.01670448Eh

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 -912.31069117 Eh
Nuclear Repulsion 1966.36464501 Eh
Electronic Energy -2878.67533618 Eh
One Electron Energy -5146.88593066 Eh
Two Electron Energy 2268.21059448 Eh
Potential Energy -1820.10637510 Eh
Kinetic Energy 907.79568392 Eh
Virial Ratio 2.00497359
Dispersion correction -0.031709505 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.24482 -3.99806 -0.75324
y -16.04959 16.17019 0.12060
z 1.48774 -1.69167 -0.20394
μ [Debye] 2.00706

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31069117 Eh
Final Single Point Energy -912.34240068
CPCM Dielectric -0.01670448 Eh
Nuclear Repulsion 1966.36464501 Eh
Dispersion correction -0.031709505 Eh

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