GENERAL INFO

Title: spiroxamine_CONF676_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433872
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 1.416555
O1 C5 1.412724
O2 C12 1.411745
O2 C5 1.408086
N3 C18 1.458134
N3 C16 1.444592
N3 C17 1.450237
C4 H22 1.100325
C4 C7 1.532590
C4 C6 1.532072
C4 C8 1.552626
C5 C10 1.526877
C5 C9 1.517449
C6 H23 1.091439
C6 C9 1.526515
C6 H24 1.093881
C7 H26 1.091151
C7 C10 1.526332
C7 H25 1.094426
C8 C15 1.531392
C8 C13 1.530132
C8 C14 1.532043
C9 H28 1.094193
C9 H27 1.093473
C10 H30 1.094155
C10 H29 1.094702
C11 H31 1.095726
C11 C12 1.535253
C11 C16 1.519892
C12 H33 1.090497
C12 H32 1.097765
C13 H35 1.091500
C13 H36 1.092810
C13 H34 1.092056
C14 H38 1.090911
C14 H39 1.092538
C14 H37 1.093193
C15 H40 1.093292
C15 H42 1.092651
C15 H41 1.090959
C16 H43 1.105259
C16 H44 1.093248
C17 C19 1.524541
C17 H46 1.103015
C17 H45 1.093643
C18 H48 1.096403
C18 C20 1.521016
C18 H47 1.095565
C19 C21 1.521103
C19 H50 1.093784
C19 H49 1.094330
C20 H51 1.091186
C20 H52 1.092265
C20 H53 1.090794
C21 H54 1.092570
C21 H55 1.090100
C21 H56 1.091284

Solvation input

CPCM Dielectric -0.01789590Eh

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 -912.31151726 Eh
Nuclear Repulsion 1964.95601320 Eh
Electronic Energy -2877.26753045 Eh
One Electron Energy -5143.90780442 Eh
Two Electron Energy 2266.64027397 Eh
Potential Energy -1820.10277844 Eh
Kinetic Energy 907.79126118 Eh
Virial Ratio 2.00497940
Dispersion correction -0.031525006 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.43876 -5.20723 -0.76847
y -18.34387 18.25924 -0.08462
z -1.12864 1.79700 0.66837
μ [Debye] 2.59764

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31151726 Eh
Final Single Point Energy -912.34304227
CPCM Dielectric -0.0178959 Eh
Nuclear Repulsion 1964.9560132 Eh
Dispersion correction -0.031525006 Eh

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