GENERAL INFO

Title: spiroxamine_CONF523_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433889
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 1.412863
O1 C5 1.415644
O2 C12 1.413529
O2 C5 1.414153
N3 C16 1.448307
N3 C18 1.454937
N3 C17 1.453019
C4 C7 1.532374
C4 H22 1.100372
C4 C6 1.532845
C4 C8 1.552445
C5 C10 1.522061
C5 C9 1.521688
C6 H23 1.091169
C6 C9 1.527055
C6 H24 1.094199
C7 H26 1.091471
C7 C10 1.525229
C7 H25 1.093912
C8 C15 1.531611
C8 C13 1.530196
C8 C14 1.532618
C9 H28 1.094478
C9 H27 1.094124
C10 H30 1.093143
C10 H29 1.094614
C11 C12 1.521309
C11 H31 1.093267
C11 C16 1.526173
C12 H32 1.091908
C12 H33 1.096339
C13 H36 1.091424
C13 H34 1.091784
C13 H35 1.092781
C14 H39 1.090904
C14 H37 1.092556
C14 H38 1.093183
C15 H41 1.093126
C15 H40 1.092587
C15 H42 1.090966
C16 H44 1.092972
C16 H43 1.103766
C17 H45 1.093958
C17 C19 1.528506
C17 H46 1.094928
C18 H47 1.101747
C18 H48 1.092839
C18 C20 1.520235
C19 H50 1.093825
C19 C21 1.521335
C19 H49 1.093964
C20 H51 1.090610
C20 H52 1.091237
C20 H53 1.091034
C21 H55 1.092227
C21 H54 1.090707
C21 H56 1.092217

Solvation input

CPCM Dielectric -0.01759774Eh

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 -912.31334093 Eh
Nuclear Repulsion 1935.04438887 Eh
Electronic Energy -2847.35772981 Eh
One Electron Energy -5084.06413533 Eh
Two Electron Energy 2236.70640552 Eh
Potential Energy -1820.10127519 Eh
Kinetic Energy 907.78793425 Eh
Virial Ratio 2.00498509
Dispersion correction -0.029877818 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.35433 -3.19738 -0.84304
y -14.35286 14.33644 -0.01642
z 1.53833 -1.77505 -0.23672
μ [Debye] 2.22611

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31334093 Eh
Final Single Point Energy -912.34321875
CPCM Dielectric -0.01759774 Eh
Nuclear Repulsion 1935.04438887 Eh
Dispersion correction -0.029877818 Eh

Report data Creative Commons License
This HTML file Creative Commons License